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1
Molecular Dynamics of Lithium Ion Transport in a Model Solid ...
https://www.nature.com/articles/s41598-018-28869-x
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to ...
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https://www.nature.com/articles/s41598-018-28869-x
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to ...
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2
Molecular Dynamics Simulations of Lithium Ion Battery Anode ...
https://iopscience.iop.org/article/10.1149/MA2019-01/40/1952
The use of lithium-ion (Li-ion) batteries to power hybrid, plug-in hybrid, and electrical vehicles in recent years calls for greater battery charge rate than ...
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https://iopscience.iop.org/article/10.1149/MA2019-01/40/1952
The use of lithium-ion (Li-ion) batteries to power hybrid, plug-in hybrid, and electrical vehicles in recent years calls for greater battery charge rate than ...
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3
Application of Reaction Force Field Molecular Dynamics in ...
https://www.frontiersin.org/articles/10.3389/fchem.2020.634379/full
The ReaxFF simulation now covers most elements contained in cathode, anode, and electrolyte materials of lithium batteries. Based on the ReaxFF ...
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https://www.frontiersin.org/articles/10.3389/fchem.2020.634379/full
The ReaxFF simulation now covers most elements contained in cathode, anode, and electrolyte materials of lithium batteries. Based on the ReaxFF ...
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4
Molecular dynamics simulations of Lithium ion transport ...
https://www.osti.gov/servlets/purl/1457846
Molecular Dynamics Simulations of Lithium Ion Transport through a Model Solid Electrolyte Interphase (SEI) Layer. Ajay Muralidharan,1 Mangesh I. Chaudhari,2 ...
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https://www.osti.gov/servlets/purl/1457846
Molecular Dynamics Simulations of Lithium Ion Transport through a Model Solid Electrolyte Interphase (SEI) Layer. Ajay Muralidharan,1 Mangesh I. Chaudhari,2 ...
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5
Molecular dynamics modeling of lithium ion intercalation ...
https://aip.scitation.org/doi/abs/10.1063/5.0020823
The objective of this study is to understand the fracture mechanisms in the lithium manganese oxide (LiMn2O4) electrode at the molecular level by studying ...
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https://aip.scitation.org/doi/abs/10.1063/5.0020823
The objective of this study is to understand the fracture mechanisms in the lithium manganese oxide (LiMn2O4) electrode at the molecular level by studying ...
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6
Molecular dynamics simulation of a LixMn2O4 spinel cathode ...
https://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra13878k
Download Citation · Permissions · Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery ...
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https://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra13878k
Download Citation · Permissions · Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery ...
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7
Molecular Dynamics Study of Ion Transport in ... - PubMed
https://pubmed.ncbi.nlm.nih.gov/34577657/
Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics ...
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https://pubmed.ncbi.nlm.nih.gov/34577657/
Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics ...
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8
A Review on Lithium-Ion Battery Separators towards ... - MDPI
https://www.mdpi.com/1420-3049/26/2/478
Molecular dynamics (MD) simulations have been applied to understand the properties at the molecular-level and design chemical structures with high ...
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https://www.mdpi.com/1420-3049/26/2/478
Molecular dynamics (MD) simulations have been applied to understand the properties at the molecular-level and design chemical structures with high ...
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9
Molecular dynamics investigation of electric field altered ...
https://www.sciencedirect.com/science/article/abs/pii/S0167732219347014
Electric field alters the behavior of electrolytes. In spite of its importance, the dynamic behavior of lithium ion battery (LIB) electrolytes ...
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https://www.sciencedirect.com/science/article/abs/pii/S0167732219347014
Electric field alters the behavior of electrolytes. In spite of its importance, the dynamic behavior of lithium ion battery (LIB) electrolytes ...
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10
Molecular dynamics study on lithium‐ion transport in PEO ...
https://onlinelibrary.wiley.com/doi/pdf/10.1002/bte2.20210013
APPLE&P force fields to elucidate the Li ion transport mechanism in nanopores. The objective was to use a MD simulation with the many‐body ...
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https://onlinelibrary.wiley.com/doi/pdf/10.1002/bte2.20210013
APPLE&P force fields to elucidate the Li ion transport mechanism in nanopores. The objective was to use a MD simulation with the many‐body ...
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11
Molecular insight into the structure and dynamics of LiTf 2 N ...
https://www.tandfonline.com/doi/full/10.1080/08927022.2021.1983178
It is interesting to note that, for the same salt concentration, self-diffusion coefficient of Li+ ion in ethaline was observed to be tenfold ...
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https://www.tandfonline.com/doi/full/10.1080/08927022.2021.1983178
It is interesting to note that, for the same salt concentration, self-diffusion coefficient of Li+ ion in ethaline was observed to be tenfold ...
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12
Molecular Dynamics of Lithium Ion Transport in a Model Solid ...
https://arxiv.org/abs/1801.08907
Abstract: Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies ...
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https://arxiv.org/abs/1801.08907
Abstract: Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies ...
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13
Mechanism and effect of thermal degradation on electrolyte ...
https://www.researchgate.net/publication/335634756_Mechanism_and_effect_of_thermal_degradation_on_electrolyte_ionic_diffusivity_in_Li-ion_batteries_A_molecular_dynamics_study
Request PDF | Mechanism and effect of thermal degradation on electrolyte ionic diffusivity in Li-ion batteries: A molecular dynamics study ...
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https://www.researchgate.net/publication/335634756_Mechanism_and_effect_of_thermal_degradation_on_electrolyte_ionic_diffusivity_in_Li-ion_batteries_A_molecular_dynamics_study
Request PDF | Mechanism and effect of thermal degradation on electrolyte ionic diffusivity in Li-ion batteries: A molecular dynamics study ...
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14
Molecular dynamics simulations of the first charge of a Li-ion ...
https://link.springer.com/article/10.1007/s00894-017-3283-2
Rechargeable lithium-ion batteries are the most popular devices for energy storage but still a lot of research needs to be done to improve ...
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https://link.springer.com/article/10.1007/s00894-017-3283-2
Rechargeable lithium-ion batteries are the most popular devices for energy storage but still a lot of research needs to be done to improve ...
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15
Molecular Dynamics (MD) Study on the Electrochemical ...
https://dc.uwm.edu/cgi/viewcontent.cgi?article=1545&context=etd
August 2014. Molecular Dynamics (MD) Study on the. Electrochemical Properties of Electrolytes in. Lithium-Ion Battery (LIB) Applications. Negin Salami.
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https://dc.uwm.edu/cgi/viewcontent.cgi?article=1545&context=etd
August 2014. Molecular Dynamics (MD) Study on the. Electrochemical Properties of Electrolytes in. Lithium-Ion Battery (LIB) Applications. Negin Salami.
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16
Modeling and Simulation of Lithium-Ion Batteries from a ...
https://web.mit.edu/braatzgroup/Modeling_and_simulation_of_lithium_ion_batteries_from_a_systems_engineering_perspective.pdf
Although molecular dynamics is computationally very expensive for simulation of more than tens of picoseconds of battery operation, the method was demonstrated ...
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https://web.mit.edu/braatzgroup/Modeling_and_simulation_of_lithium_ion_batteries_from_a_systems_engineering_perspective.pdf
Although molecular dynamics is computationally very expensive for simulation of more than tens of picoseconds of battery operation, the method was demonstrated ...
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17
Molecular Dynamics Simulations of SOC ... - Semantic Scholar
https://www.semanticscholar.org/paper/Molecular-Dynamics-Simulations-of-SOC-Dependent-of-Lee-Park/44563614010e657b02e66c983d30680eeb77daa7
29 Citations · Molecular dynamics simulation of a LixMn2O4 spinel cathode material in Li-ion batteries · Molecular dynamics modeling of lithium ion intercalation ...
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https://www.semanticscholar.org/paper/Molecular-Dynamics-Simulations-of-SOC-Dependent-of-Lee-Park/44563614010e657b02e66c983d30680eeb77daa7
29 Citations · Molecular dynamics simulation of a LixMn2O4 spinel cathode material in Li-ion batteries · Molecular dynamics modeling of lithium ion intercalation ...
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18
MOLECULAR DYNAMICS MODELING OF STRUCTURAL ...
http://www.iccm-central.org/Proceedings/ICCM20proceedings/papers/paper-1121-4.pdf
Keywords: Solid polymer electrolyte, Molecular dynamics, Li ion diffusivity, Plasticizer ... to liquid electrolytes in conventional Li ion batteries [4].
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http://www.iccm-central.org/Proceedings/ICCM20proceedings/papers/paper-1121-4.pdf
Keywords: Solid polymer electrolyte, Molecular dynamics, Li ion diffusivity, Plasticizer ... to liquid electrolytes in conventional Li ion batteries [4].
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19
Molecular Dynamics Study of Ion Transport in Polymer ... - MDPI
https://mdpi-res.com/d_attachment/micromachines/micromachines-12-01012/article_deploy/micromachines-12-01012-v2.pdf?version=1630031760
Electrolytes of All-Solid-State Li-Ion Batteries ... Keywords: molecular dynamics; polymer electrolyte; lithium-ion battery; ...
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https://mdpi-res.com/d_attachment/micromachines/micromachines-12-01012/article_deploy/micromachines-12-01012-v2.pdf?version=1630031760
Electrolytes of All-Solid-State Li-Ion Batteries ... Keywords: molecular dynamics; polymer electrolyte; lithium-ion battery; ...
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20
Development of a Polarizable Force Field for Molecular ...
https://www.x-mol.com/paperRedirect/1443662385077088256
A newly developed polarizable potential was shown to reproduce Li+ ion dynamics as a function of salt concentration. Faster diffusion of Li+ ...
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https://www.x-mol.com/paperRedirect/1443662385077088256
A newly developed polarizable potential was shown to reproduce Li+ ion dynamics as a function of salt concentration. Faster diffusion of Li+ ...
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21
Molecular dynamics simulations of spinels: LiMn 2 O 4 and Li ...
https://ui.adsabs.harvard.edu/abs/2015MS&E...80a2024L/abstract
The melting temperature, lithium-ion diffusion and structural behaviour were monitored in both supercell systems. LiMn2O4 indicated a diffusion rate that ...
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https://ui.adsabs.harvard.edu/abs/2015MS&E...80a2024L/abstract
The melting temperature, lithium-ion diffusion and structural behaviour were monitored in both supercell systems. LiMn2O4 indicated a diffusion rate that ...
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22
Reactive Molecular Dynamics Simulations of Lithium ...
https://etda.libraries.psu.edu/catalog/13213mmi122
Li-S batteries are attractive for their very high capacity and energy density, but their commercial application has been thwarted due to several critical ...
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https://etda.libraries.psu.edu/catalog/13213mmi122
Li-S batteries are attractive for their very high capacity and energy density, but their commercial application has been thwarted due to several critical ...
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23
Open-circuit voltage profile of a Li-S battery
https://docs.quantumatk.com/tutorials/ocv_lis_battery/ocv_lis_battery.html
The open-circuit voltage (OCV) is the electrochemical driving force for this lithiation process. In this tutorial we apply molecular dynamics (MD) ...
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https://docs.quantumatk.com/tutorials/ocv_lis_battery/ocv_lis_battery.html
The open-circuit voltage (OCV) is the electrochemical driving force for this lithiation process. In this tutorial we apply molecular dynamics (MD) ...
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24
The DFT-ReaxFF Hybrid Molecular Reactive Dynamics ...
https://par.nsf.gov/servlets/purl/10248756
Keywords: Hybrid reactive dynamics, Reactive force field, Lithium-ion batteries, Reductive. Decomposition, Bis(trifluoromethanesulfonyl)imide electrolyte.
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https://par.nsf.gov/servlets/purl/10248756
Keywords: Hybrid reactive dynamics, Reactive force field, Lithium-ion batteries, Reductive. Decomposition, Bis(trifluoromethanesulfonyl)imide electrolyte.
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25
AIMD Simulations of Li-ion Battery Electrolytes and Incipient ...
https://web.ornl.gov/sci/first/Perspectives/KentAIMD.pdf
Research Summary: Using ab initio molecular dynamics (AIMD) techniques we have (i) obtained accurate properties of lithium-ion battery electrolytes, ...
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https://web.ornl.gov/sci/first/Perspectives/KentAIMD.pdf
Research Summary: Using ab initio molecular dynamics (AIMD) techniques we have (i) obtained accurate properties of lithium-ion battery electrolytes, ...
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26
Molecular Dynamics Investigation of Transport Mechanisms in ...
https://www.aiche.org/node/2117151/group/9371/session/123396/paper/851146
Development of lithium-ion battery (LIB) electrolytes with better low temperature properties will increase the viability of a vast array of ...
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https://www.aiche.org/node/2117151/group/9371/session/123396/paper/851146
Development of lithium-ion battery (LIB) electrolytes with better low temperature properties will increase the viability of a vast array of ...
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27
Welcome to Multiscale Molecular Simulation Group
https://my.eng.utah.edu/~bedrov/Projects1.html
In the current generation of lithium ion batteries, the solid electrolyte interface (SEI) at the anode/electrolyte interface formed from reduction of the ...
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https://my.eng.utah.edu/~bedrov/Projects1.html
In the current generation of lithium ion batteries, the solid electrolyte interface (SEI) at the anode/electrolyte interface formed from reduction of the ...
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28
Molecular dynamics study on the Li diffusion mechanism and ...
https://www.preprints.org/manuscript/201909.0111/v1/download
Keywords: Li2MnO3; Molecular dynamics; diffusion; delithiation ... Lithium-ion batteries are considered to be one of the best candidates for ...
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https://www.preprints.org/manuscript/201909.0111/v1/download
Keywords: Li2MnO3; Molecular dynamics; diffusion; delithiation ... Lithium-ion batteries are considered to be one of the best candidates for ...
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29
Molecular dynamics investigation of electric field ... - Typeset
https://typeset.io/papers/molecular-dynamics-investigation-of-electric-field-altered-3lcyeixcv5
Electric field alters the behavior of electrolytes. In spite of its importance, the dynamic behavior of lithium ion battery (LIB) electrolytes in the ...
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https://typeset.io/papers/molecular-dynamics-investigation-of-electric-field-altered-3lcyeixcv5
Electric field alters the behavior of electrolytes. In spite of its importance, the dynamic behavior of lithium ion battery (LIB) electrolytes in the ...
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30
a Molecular Dynamics Study of PEO-LiTFSI - ChemRxiv
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73e13f96a009859285e66/original/effect-of-high-salt-concentration-on-ion-clustering-and-transport-in-polymer-solid-electrolytes-a-molecular-dynamics-study-of-peo-li-tfsi.pdf
Currently available solid polymer electrolytes for Li-ion cells require deeper under- standing and significant improvement in ionic transport properties in ...
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https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c73e13f96a009859285e66/original/effect-of-high-salt-concentration-on-ion-clustering-and-transport-in-polymer-solid-electrolytes-a-molecular-dynamics-study-of-peo-li-tfsi.pdf
Currently available solid polymer electrolytes for Li-ion cells require deeper under- standing and significant improvement in ionic transport properties in ...
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31
Importance of Equilibration Method and Sampling for Ab Initio ...
https://www.krellinst.org/doecsgf/conf/2020/pres/crabb2016.pdf
Li-Air: ~6 MJ/kg (demonstrated). ~40 MJ/kg (theoretical). Li-Ion: ... Sampling for Ab Initio Molecular Dynamics Simulations of Solvent - Lithium Salt ...
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https://www.krellinst.org/doecsgf/conf/2020/pres/crabb2016.pdf
Li-Air: ~6 MJ/kg (demonstrated). ~40 MJ/kg (theoretical). Li-Ion: ... Sampling for Ab Initio Molecular Dynamics Simulations of Solvent - Lithium Salt ...
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32
APS March Meeting 2022 - Event - Characterizing the Lithium ...
https://meetings.aps.org/Meeting/MAR22/Session/Z18.12
Abstract: Z18.00012 : Characterizing the Lithium Ion Coordination in Ionic Liquid Mixtures and Polymer Electrolytes: A Molecular Dynamics ...
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https://meetings.aps.org/Meeting/MAR22/Session/Z18.12
Abstract: Z18.00012 : Characterizing the Lithium Ion Coordination in Ionic Liquid Mixtures and Polymer Electrolytes: A Molecular Dynamics ...
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33
molecular dynamics simulations - PolyU Electronic Theses
https://theses.lib.polyu.edu.hk/handle/200/9772
Lithium-ion batteries (LIBs) are becoming more and more indispensable for the contemporary lives and industrials. Prevailing LIBs tend to be unable to fulfill ...
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https://theses.lib.polyu.edu.hk/handle/200/9772
Lithium-ion batteries (LIBs) are becoming more and more indispensable for the contemporary lives and industrials. Prevailing LIBs tend to be unable to fulfill ...
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34
Molecular Modeling of Silicon-Based Anode Material for High ...
https://briefs.techconnect.org/papers/molecular-modeling-of-silicon-based-anode-material-for-high-performance-lithium-ion-batteries/
Lithium(Li)-ion batteries are widely used in portable electronic ... Molecular dynamics (MD) simulations have been performed to model ...
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https://briefs.techconnect.org/papers/molecular-modeling-of-silicon-based-anode-material-for-high-performance-lithium-ion-batteries/
Lithium(Li)-ion batteries are widely used in portable electronic ... Molecular dynamics (MD) simulations have been performed to model ...
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35
Molecular Dynamics Study of Fracture Behavior of Li
https://www.ingentaconnect.com/contentone/asp/jnn/2016/00000016/00000010/art00147
Fracture represents one of key degradation mechanisms in Li-ion batteries over repeating cycles, because it causes the loss of electric ...
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https://www.ingentaconnect.com/contentone/asp/jnn/2016/00000016/00000010/art00147
Fracture represents one of key degradation mechanisms in Li-ion batteries over repeating cycles, because it causes the loss of electric ...
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36
Molecular Dynamics Simulations of Nanoparticle Dispersed ...
https://repository.lib.ncsu.edu/handle/1840.20/34879
Title: Molecular Dynamics Simulations of Nanoparticle Dispersed PEO Polymer Electrolytes for Lithium-Ion Batteries. ; Author: Khan, Imon.
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https://repository.lib.ncsu.edu/handle/1840.20/34879
Title: Molecular Dynamics Simulations of Nanoparticle Dispersed PEO Polymer Electrolytes for Lithium-Ion Batteries. ; Author: Khan, Imon.
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37
<em>(A05 Best Poster Winner) </em>Molecular Dynamics ...
https://ecs.confex.com/ecs/236/meetingapp.cgi/Paper/127049
In this study, we focus on understanding properties of the Solid Electrolyte Interphase (SEI), which plays an important role in the performance of Li-ion ...
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https://ecs.confex.com/ecs/236/meetingapp.cgi/Paper/127049
In this study, we focus on understanding properties of the Solid Electrolyte Interphase (SEI), which plays an important role in the performance of Li-ion ...
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38
Dhakane-SurfInt2020.pdf - Content Delivery Network (CDN)
https://cpb-us-e1.wpmucdn.com/blog.uta.edu/dist/0/4801/files/2020/09/Dhakane-SurfInt2020.pdf
Molecular dynamics simulations of separator-cathode interfacial thermal transport in a Li-ion cell. Abhijeet Dhakanea, Vikas Varshneyb, ...
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https://cpb-us-e1.wpmucdn.com/blog.uta.edu/dist/0/4801/files/2020/09/Dhakane-SurfInt2020.pdf
Molecular dynamics simulations of separator-cathode interfacial thermal transport in a Li-ion cell. Abhijeet Dhakanea, Vikas Varshneyb, ...
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39
Molecular simulations of electrolyte structure and dynamics in ...
https://daneshyari.com/article/preview/7726305.pdf
Battery. Electrolyte. Molecular dynamics. Conductivity. Solvation. Ion pairing. A B S T R A C T. The performance of modern lithium-sulfur (Li/S) battery ...
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https://daneshyari.com/article/preview/7726305.pdf
Battery. Electrolyte. Molecular dynamics. Conductivity. Solvation. Ion pairing. A B S T R A C T. The performance of modern lithium-sulfur (Li/S) battery ...
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40
ReaxFF molecular dynamics simulations on lithium sulfur ...
https://www.scm.com/highlights/reaxff-molecular-dynamics-simulations-lithium-sulfur-batteries/
Understanding of the structural, and kinetic behavior of the sulfur cathode materials are crucial for designing high performance Li-S batteries.
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https://www.scm.com/highlights/reaxff-molecular-dynamics-simulations-lithium-sulfur-batteries/
Understanding of the structural, and kinetic behavior of the sulfur cathode materials are crucial for designing high performance Li-S batteries.
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41
Boosting the Optimization of Lithium Metal Batteries by ...
http://www.dtlab-ntu.com/upload/file/20210609/6375886782982044676978205.pdf
simulations in Li metal batteries is highlighted. Molecular dynamics simula- tions can predict how selected atoms in different systems of Li ...
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http://www.dtlab-ntu.com/upload/file/20210609/6375886782982044676978205.pdf
simulations in Li metal batteries is highlighted. Molecular dynamics simula- tions can predict how selected atoms in different systems of Li ...
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42
Effect of electrolytes on the structure and evolution of the solid ...
https://pennstate.pure.elsevier.com/en/publications/effect-of-electrolytes-on-the-structure-and-evolution-of-the-soli
... interphase (SEI) in Li-ion batteries: A molecular dynamics study ... of these electrolytes using molecular dynamics simulations.
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https://pennstate.pure.elsevier.com/en/publications/effect-of-electrolytes-on-the-structure-and-evolution-of-the-soli
... interphase (SEI) in Li-ion batteries: A molecular dynamics study ... of these electrolytes using molecular dynamics simulations.
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43
Electrode-electrolyte Interface Layers in Lithium Ion Batteries ...
https://deepblue.lib.umich.edu/handle/2027.42/133380
Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. Reddivari, Sahithya.
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https://deepblue.lib.umich.edu/handle/2027.42/133380
Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. Reddivari, Sahithya.
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44
MOLECULAR DYNAMICS SIMULATION OF LI-ION ... - CORE
https://core.ac.uk/download/pdf/228733773.pdf
MOLECULAR DYNAMICS SIMULATION OF LI-ION. COORDINATION STRUCTURE AND TRANSPORT. PROPERTIES IN LIB ELECTROLYTES: INFLUENCE OF. MOLECULAR SIZE.
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https://core.ac.uk/download/pdf/228733773.pdf
MOLECULAR DYNAMICS SIMULATION OF LI-ION. COORDINATION STRUCTURE AND TRANSPORT. PROPERTIES IN LIB ELECTROLYTES: INFLUENCE OF. MOLECULAR SIZE.
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45
Science Seminar 10-15-15 Molecular dynamics of lithium ion ...
https://www.youtube.com/watch?v=OzNqQeDuP0I
Oct 15, 2015
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https://www.youtube.com/watch?v=OzNqQeDuP0I
Oct 15, 2015
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46
Comparing the effects of polymer binders on Li + transport ...
https://researchoutput.ncku.edu.tw/en/publications/comparing-the-effects-of-polymer-binders-on-lisupsup-transport-ne
Various functional polymers as electrode binders with enhanced lithium ion conductivity have been proposed recently to improve the overall ...
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https://researchoutput.ncku.edu.tw/en/publications/comparing-the-effects-of-polymer-binders-on-lisupsup-transport-ne
Various functional polymers as electrode binders with enhanced lithium ion conductivity have been proposed recently to improve the overall ...
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47
Analysis of Molecular Clusters in Simulations of Lithium-Ion ...
http://randallcygan.com/wp-content/uploads/2017/06/Tenney2013JPCC.pdf
molecules in molecular dynamics simulations of lithium-ion battery electrolytes. Electrolytes com- posed of various concentrations of LiPF6 ...
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http://randallcygan.com/wp-content/uploads/2017/06/Tenney2013JPCC.pdf
molecules in molecular dynamics simulations of lithium-ion battery electrolytes. Electrolytes com- posed of various concentrations of LiPF6 ...
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48
The mixing mechanism during lithiation of Si negative ...
https://researchgroups.msu.edu/msce/publications/mixing-mechanism-during-lithiation-si-negative-electrode-li-ion-batteries-ab-initio
Title, The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: An Ab initio molecular dynamics study.
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https://researchgroups.msu.edu/msce/publications/mixing-mechanism-during-lithiation-si-negative-electrode-li-ion-batteries-ab-initio
Title, The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: An Ab initio molecular dynamics study.
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49
Li-Ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision ...
https://www.journal.csj.jp/doi/10.1246/bcsj.20190041
The Li-ion conductivities of this ternary system were calculated using several model systems based on the density functional molecular dynamics under an ...
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https://www.journal.csj.jp/doi/10.1246/bcsj.20190041
The Li-ion conductivities of this ternary system were calculated using several model systems based on the density functional molecular dynamics under an ...
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50
Ab initio molecular dynamics study of lithium diffusion in ...
https://www.ndsu.edu/pubweb/~qifzhang/VASP-1.pdf
Compression of LLZO leads to a decrease of lithium ion diffusion coefficient D(Li). a r t i c l e i n f o. Article history: Received 14 May 2016. Received in ...
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https://www.ndsu.edu/pubweb/~qifzhang/VASP-1.pdf
Compression of LLZO leads to a decrease of lithium ion diffusion coefficient D(Li). a r t i c l e i n f o. Article history: Received 14 May 2016. Received in ...
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51
Molecular dynamics simulations of amorphous NaFePO 4 as ...
https://www.worldscientific.com/doi/10.1142/S179360472141006X
While LiFePO4 found wide applications as a high-performance Li-ion battery cathode material, its sodium analog, crystalline NaFePO4, cannot deliver its ...
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https://www.worldscientific.com/doi/10.1142/S179360472141006X
While LiFePO4 found wide applications as a high-performance Li-ion battery cathode material, its sodium analog, crystalline NaFePO4, cannot deliver its ...
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52
Molecular Dynamics Study of the Separation Behavior at the ...
https://www.hindawi.com/journals/jnm/2016/4253986/
In Li-ion batteries, the mechanical strengths at the interfaces of binder/particle and binder/current collector play an important role in ...
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https://www.hindawi.com/journals/jnm/2016/4253986/
In Li-ion batteries, the mechanical strengths at the interfaces of binder/particle and binder/current collector play an important role in ...
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53
Tracking variabilities in the simulation of Lithium Ion Battery ...
https://hal.archives-ouvertes.fr/hal-03105053/document
multiscale simulations coupling a Coarse Gained Molecular Dynamics (CGMD) model of Lithium. Ion Battery electrodes fabrication with a ...
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https://hal.archives-ouvertes.fr/hal-03105053/document
multiscale simulations coupling a Coarse Gained Molecular Dynamics (CGMD) model of Lithium. Ion Battery electrodes fabrication with a ...
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54
Ab initio molecular-dynamics studies on as cathode ... - EPL
https://epljournal.edpsciences.org/articles/epl/abs/2004/13/epl8236/epl8236.html
Ab initio molecular-dynamics studies on as cathode material for lithium secondary batteries. C. Y. Ouyang1,2, S. Q. Shi1, Z. X. Wang1, H. Li1, X. J. Huang1 ...
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https://epljournal.edpsciences.org/articles/epl/abs/2004/13/epl8236/epl8236.html
Ab initio molecular-dynamics studies on as cathode material for lithium secondary batteries. C. Y. Ouyang1,2, S. Q. Shi1, Z. X. Wang1, H. Li1, X. J. Huang1 ...
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55
Molecular Dynamics modelling of Li-ion intercalation induced ...
https://journals.library.ryerson.ca/index.php/ictea/article/view/1364
It has been experimentally and numerically observed that lithium-ion intercalation induced stress, thermal loading, and phase transition can ...
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https://journals.library.ryerson.ca/index.php/ictea/article/view/1364
It has been experimentally and numerically observed that lithium-ion intercalation induced stress, thermal loading, and phase transition can ...
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56
Lithium-Ion Model Behavior in an Ethylene ... - Scholars@TAMU
https://vivo.library.tamu.edu/vivo/display/n119289SE
In this work, the behavior of lithium hexafluorophosphate (LiPF6) in ethylene carbonate was characterized using classical molecular dynamics simulations and ab ...
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https://vivo.library.tamu.edu/vivo/display/n119289SE
In this work, the behavior of lithium hexafluorophosphate (LiPF6) in ethylene carbonate was characterized using classical molecular dynamics simulations and ab ...
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57
Molecular Dynamics Simulation of Li-Ion Conduction at Grain ...
https://pubag.nal.usda.gov/catalog/7556113
Machine learning analysis using descriptors derived from interfacial structure characteristics suggested that the size of cavities around the original Li 6b ...
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https://pubag.nal.usda.gov/catalog/7556113
Machine learning analysis using descriptors derived from interfacial structure characteristics suggested that the size of cavities around the original Li 6b ...
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58
analysis of a li-ion nanobattery with graphite anode using ...
https://www.pramanaresearch.org/gallery/prj_r_j_21.pdf
Initially the loading of a Li-ion nanobattery with a graphite anode and lithium hexafluorophosphate ... out with molecular dynamics simulations.
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https://www.pramanaresearch.org/gallery/prj_r_j_21.pdf
Initially the loading of a Li-ion nanobattery with a graphite anode and lithium hexafluorophosphate ... out with molecular dynamics simulations.
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59
Lithium-Ion Model Behavior in an Ethylene Carbonate ...
https://agris.fao.org/agris-search/search.do?recordID=US201800189854
In this work, the behavior of lithium hexafluorophosphate (LiPF₆) in ethylene carbonate was characterized using classical molecular dynamics simulations and ab ...
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https://agris.fao.org/agris-search/search.do?recordID=US201800189854
In this work, the behavior of lithium hexafluorophosphate (LiPF₆) in ethylene carbonate was characterized using classical molecular dynamics simulations and ab ...
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60
Molecular Dynamics Study of Ion Transport in ... - ProQuest
https://search.proquest.com/openview/db76df0cb220e8daef9dfefcf1813b9a/1?pq-origsite=gscholar&cbl=2032359
Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to ...
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https://search.proquest.com/openview/db76df0cb220e8daef9dfefcf1813b9a/1?pq-origsite=gscholar&cbl=2032359
Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to ...
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61
Molecular paddlewheels propel sodium ions through next ...
https://www.sciencedaily.com/releases/2022/01/220111193040.htm
The insights should guide researchers in their pursuit of a new generation of sodium-ion batteries to replace lithium-ion technology in a ...
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https://www.sciencedaily.com/releases/2022/01/220111193040.htm
The insights should guide researchers in their pursuit of a new generation of sodium-ion batteries to replace lithium-ion technology in a ...
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62
Molecular Dynamics Simulations of SOC-Dependent Elasticity ...
https://matsci.org/uploads/short-url/vnnw6kpqU9pxEBDWxuWj8e1Efdz.pdf
Molecular Dynamics Simulations of SOC-Dependent Elasticity of LixMn2O4 Spinels in Li-Ion Batteries. Seungjun Lee,a Jonghyun Park,a Ann Marie Sastry,b and ...
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https://matsci.org/uploads/short-url/vnnw6kpqU9pxEBDWxuWj8e1Efdz.pdf
Molecular Dynamics Simulations of SOC-Dependent Elasticity of LixMn2O4 Spinels in Li-Ion Batteries. Seungjun Lee,a Jonghyun Park,a Ann Marie Sastry,b and ...
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63
An atomistic molecular dynamics study - OUCI
https://ouci.dntb.gov.ua/en/works/733WrQk7/
List of references · Goodenough, Challenges for rechargeable Li batteries, Chem. · Endo, Recent development of carbon materials for Li ion batteries, Carbon, № 38 ...
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https://ouci.dntb.gov.ua/en/works/733WrQk7/
List of references · Goodenough, Challenges for rechargeable Li batteries, Chem. · Endo, Recent development of carbon materials for Li ion batteries, Carbon, № 38 ...
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64
Research II - LESC
http://smeng.ucsd.edu/research-ii/
Advanced Microscopy and Spectroscopy for Probing and Optimizing Anionic Redox in High Energy Lithium Batteries ... The earliest developed LiCoO2 layered oxide ...
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http://smeng.ucsd.edu/research-ii/
Advanced Microscopy and Spectroscopy for Probing and Optimizing Anionic Redox in High Energy Lithium Batteries ... The earliest developed LiCoO2 layered oxide ...
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65
Battery design from chemistry to system | Webinar
https://www.chemistryworld.com/webinars/battery-design-from-chemistry-to-system/4011474.article
Lithium ion (Li-ion) batteries power modern society, providing the ... and simulation capabilities found across Dassault Systèmes to design better, ...
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https://www.chemistryworld.com/webinars/battery-design-from-chemistry-to-system/4011474.article
Lithium ion (Li-ion) batteries power modern society, providing the ... and simulation capabilities found across Dassault Systèmes to design better, ...
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66
Li-ion virtual battery for Modeling and visualization | CellMod ...
https://www.altair.com/cellmod
This version may be used as a stand to represent a generic Li-ion battery, ... CellMod FMU interfaces through FMI to any FMI enabled simulation platform to ...
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https://www.altair.com/cellmod
This version may be used as a stand to represent a generic Li-ion battery, ... CellMod FMU interfaces through FMI to any FMI enabled simulation platform to ...
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67
PhD Position – Al-ion Batteries from a Simulation and ...
https://www.fz-juelich.de/en/careers/jobs/2022D-165
The success of the energy transition is heavily dependent on innovative and efficient electrochemical energy storage systems. Currently, Li-ion ...
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https://www.fz-juelich.de/en/careers/jobs/2022D-165
The success of the energy transition is heavily dependent on innovative and efficient electrochemical energy storage systems. Currently, Li-ion ...
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68
Molecular Dynamics Study of Lithium Diffusion in Lithium ...
https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/molecular-dynamics-study-of-lithium-diffusion-in-lithiummanganese-spinel-cathode-materials/15EC1F9BE483BD856C3FF147E54AD543
The molecular dynamics results indicate an activation energy of approximately 97 kJ/mole for self-diffusion of lithium in the undoped material. Lithium ion ...
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https://www.cambridge.org/core/journals/mrs-online-proceedings-library-archive/article/molecular-dynamics-study-of-lithium-diffusion-in-lithiummanganese-spinel-cathode-materials/15EC1F9BE483BD856C3FF147E54AD543
The molecular dynamics results indicate an activation energy of approximately 97 kJ/mole for self-diffusion of lithium in the undoped material. Lithium ion ...
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69
Mendeley Data
https://data.mendeley.com/
This is trajectory data obtained from modified heated MD simulation. ... the OCV-SOC characterization process of Li-ion battery - Samsung 30T-INR21700.
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https://data.mendeley.com/
This is trajectory data obtained from modified heated MD simulation. ... the OCV-SOC characterization process of Li-ion battery - Samsung 30T-INR21700.
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70
Auteur/autrice : Laure Chervalier - Laboratoire PHENIX - CNRS
https://phenix.cnrs.fr/author/laureminit-l-com/
Intramolecular dynamics of hyperbranched macromolecules ... including the Li-ion battery field, but will also touch upon work on identifying and calculating ...
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https://phenix.cnrs.fr/author/laureminit-l-com/
Intramolecular dynamics of hyperbranched macromolecules ... including the Li-ion battery field, but will also touch upon work on identifying and calculating ...
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71
News and Articles on Science and Technology - Phys.org
https://phys.org/page2.html
A strategy to monitor electrolyte evolution in Na- and Li-ion batteries under real working ... Physicists observe wormhole dynamics using a quantum computer.
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https://phys.org/page2.html
A strategy to monitor electrolyte evolution in Na- and Li-ion batteries under real working ... Physicists observe wormhole dynamics using a quantum computer.
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72
A game-changing new hybrid EV battery recharges in only 72 ...
https://www.impactlab.com/2022/11/30/a-game-changing-new-hybrid-ev-battery-recharges-in-only-72-seconds/
Another benefit of eTechnology, according to Morand, is the fact that it can also offer much longer lifespans than the lithium-ion batteries ...
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https://www.impactlab.com/2022/11/30/a-game-changing-new-hybrid-ev-battery-recharges-in-only-72-seconds/
Another benefit of eTechnology, according to Morand, is the fact that it can also offer much longer lifespans than the lithium-ion batteries ...
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73
Wireless Opportunity Charging for Buses Key for Uptime and ...
https://www.idtechex.com/en/research-article/wireless-opportunity-charging-for-buses-key-for-uptime-and-revenue/28286
Lithium-ion batteries degrade with use. ... in the report - companies working with big OEMs to commercialize dynamic wireless charging.
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https://www.idtechex.com/en/research-article/wireless-opportunity-charging-for-buses-key-for-uptime-and-revenue/28286
Lithium-ion batteries degrade with use. ... in the report - companies working with big OEMs to commercialize dynamic wireless charging.
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74
Origin of Superior HOR/HER Activity of Bimetallic Pt-Ru ...
https://mediatum.ub.tum.de/doc/1651475/1651475.pdf
where di is the measured diameter of the respective particle and li is the number of particles that have this diameter. ... Especially for higher Pt ion.
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https://mediatum.ub.tum.de/doc/1651475/1651475.pdf
where di is the measured diameter of the respective particle and li is the number of particles that have this diameter. ... Especially for higher Pt ion.
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75
All Nobel Prizes
https://www.nobelprize.org/prizes/lists/all-nobel-prizes/
... and Akira Yoshino “for the development of lithium-ion batteries” ... “for their discoveries of molecular mechanisms controlling the circadian rhythm” ...
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https://www.nobelprize.org/prizes/lists/all-nobel-prizes/
... and Akira Yoshino “for the development of lithium-ion batteries” ... “for their discoveries of molecular mechanisms controlling the circadian rhythm” ...
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76
Electrolytes for Lithium and Lithium-Ion Batteries
https://books.google.com/books?id=_eMjBAAAQBAJ&pg=PA401&lpg=PA401&dq=li+battery+molecular+dynamics&source=bl&ots=lUXAXY6HHH&sig=ACfU3U1bmZadHIGn0oNA3z8Twz3625sXHg&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQixAhAD
Vatamanu, J.; Borodin, O.; Smith, G. D., Molecular Insights into the ... P. B., Combined Ab Initio Quantum Mechanics and Classical Molecular Dynamics ...
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https://books.google.com/books?id=_eMjBAAAQBAJ&pg=PA401&lpg=PA401&dq=li+battery+molecular+dynamics&source=bl&ots=lUXAXY6HHH&sig=ACfU3U1bmZadHIGn0oNA3z8Twz3625sXHg&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQixAhAD
Vatamanu, J.; Borodin, O.; Smith, G. D., Molecular Insights into the ... P. B., Combined Ab Initio Quantum Mechanics and Classical Molecular Dynamics ...
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77
Multiscale Simulations for Electrochemical Devices
https://books.google.com/books?id=xmjIDwAAQBAJ&pg=PA164&lpg=PA164&dq=li+battery+molecular+dynamics&source=bl&ots=lWqWibkuln&sig=ACfU3U0LYd4XqHlXxDObl6S1rSiIT0tpXg&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQipAhAD
Then we perform the first-principles molecular dynamics (FPMD) simulation runs using a highly parallelized DFT code (DC-RGDFT) to observe the Li-ion ...
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https://books.google.com/books?id=xmjIDwAAQBAJ&pg=PA164&lpg=PA164&dq=li+battery+molecular+dynamics&source=bl&ots=lWqWibkuln&sig=ACfU3U0LYd4XqHlXxDObl6S1rSiIT0tpXg&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQipAhAD
Then we perform the first-principles molecular dynamics (FPMD) simulation runs using a highly parallelized DFT code (DC-RGDFT) to observe the Li-ion ...
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78
Silicon Anode Systems for Lithium-Ion Batteries
https://books.google.com/books?id=LEAyEAAAQBAJ&pg=PA218&lpg=PA218&dq=li+battery+molecular+dynamics&source=bl&ots=fXRtBxuXNe&sig=ACfU3U27F3JKToLdGLAs5T9GCGS9wtEIMg&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQioAhAD
[65] performed the ab initio molecular dynamics (AIMD) simulation to observe the reduction mechanism of ethylene carbonate (EC) solvent molecules on ...
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https://books.google.com/books?id=LEAyEAAAQBAJ&pg=PA218&lpg=PA218&dq=li+battery+molecular+dynamics&source=bl&ots=fXRtBxuXNe&sig=ACfU3U27F3JKToLdGLAs5T9GCGS9wtEIMg&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQioAhAD
[65] performed the ab initio molecular dynamics (AIMD) simulation to observe the reduction mechanism of ethylene carbonate (EC) solvent molecules on ...
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79
Energy Materials Coordinating Committe (EMaCC): Fiscal Year ...
https://books.google.com/books?id=Z1x0qoPXmrcC&pg=PA58&lpg=PA58&dq=li+battery+molecular+dynamics&source=bl&ots=nXl0s3vl5-&sig=ACfU3U0ki7ZEzFfX45VBpP32UyDxCjGgxA&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQikAhAD
POLYMER ELECTROLYTE FOR AMBIENT TEMPERATURE TRACTION BATTERIES: MOLECULAR LEVEL ... (708) 491-5371 The goal of this research is to apply molecular dynamics ...
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https://books.google.com/books?id=Z1x0qoPXmrcC&pg=PA58&lpg=PA58&dq=li+battery+molecular+dynamics&source=bl&ots=nXl0s3vl5-&sig=ACfU3U0ki7ZEzFfX45VBpP32UyDxCjGgxA&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQikAhAD
POLYMER ELECTROLYTE FOR AMBIENT TEMPERATURE TRACTION BATTERIES: MOLECULAR LEVEL ... (708) 491-5371 The goal of this research is to apply molecular dynamics ...
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80
Reviews in Computational Chemistry, Volume 28
https://books.google.com/books?id=N4C4CAAAQBAJ&pg=PA187&lpg=PA187&dq=li+battery+molecular+dynamics&source=bl&ots=g1lUEw_oFM&sig=ACfU3U2WYxASQRgsXOTLdSFNwAbWZ8_4Yw&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQilAhAD
These models include work53 on Li-ion hopping in polymer electrolytes, ... unlike more traditional molecular simulation techniques that are bound to fixed ...
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https://books.google.com/books?id=N4C4CAAAQBAJ&pg=PA187&lpg=PA187&dq=li+battery+molecular+dynamics&source=bl&ots=g1lUEw_oFM&sig=ACfU3U2WYxASQRgsXOTLdSFNwAbWZ8_4Yw&hl=en&sa=X&ved=2ahUKEwiQy9ep2t77AhXRRMAKHXkdCjEQ6AF6BQilAhAD
These models include work53 on Li-ion hopping in polymer electrolytes, ... unlike more traditional molecular simulation techniques that are bound to fixed ...
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