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Journal Articles

Continuous medium approach to approximate the high concentrated aqueous electrolyte with different types of electrochemical structure

Marion Maffre, Xuanze Wang, Jie Deng, Siraprapha Deebansok, Yachao Zhu, Frédéric Favier, Daniel Bélanger, Olivier Fontaine

J. Chem. Phys. 159, 104708 (2023)

https://doi.org/10.1063/5.0167465

Published: September 2023

View article titled, Continuous medium approach to approximate the high concentrated aqueous electrolyte with different types of electrochemical structure

Includes: Supplementary data

Journal Articles

Molecular dynamics simulations of electrochemical interfaces

Liang Zeng, Jiaxing Peng, Jinkai Zhang, Xi Tan, Xiangyu Ji, Shiqi Li, Guang Feng

J. Chem. Phys. 159, 091001 (2023)

https://doi.org/10.1063/5.0160729

Published: September 2023

View article titled, Molecular dynamics simulations of electrochemical interfaces

Journal Articles

Molecular dynamics simulation to reveal the transport mechanism of LiPF₆ in ethylene carbonate + dimethylcarbonate binary solvent

Tetsu Kiyobayashi, Satoshi Uchida, Hiroyuki Ozaki, Kenji Kiyohara

J. Chem. Phys. 159, 074501 (2023)

https://doi.org/10.1063/5.0164099

Published: August 2023

View article titled, Molecular dynamics simulation to reveal the transport mechanism of LiPF6 in ethylene carbonate + dimethylcarbonate binary solvent

Includes: Supplementary data

Journal Articles

Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces

Alberto Gutiérrez, Santiago Aparicio, Alexandra Pekarovicova, Qingliu Wu, Mert Atilhan

J. Chem. Phys. 159, 044708 (2023)

https://doi.org/10.1063/5.0152997

Published: July 2023

View article titled, Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces

Includes: Supplementary data

Journal Articles

Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte

Signe Kjelstrup, Astrid Fagertun Gunnarshaug, Øystein Gullbrekken, Sondre K. Schnell, Anders Lervik

J. Chem. Phys. 159, 034104 (2023)

https://doi.org/10.1063/5.0158623

Published: July 2023

View article titled, Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte

Journal Articles

Insights on transport performance, thermodynamic properties, and mechanical properties of Ruddlesden–Popper antiperovskite LiBr(Li₂OHBr)₂ and LiBr(Li₃OBr)₂

Congcong Li, Sen Lian, Chen Kang, Junfeng Ren, Meina Chen

J. Chem. Phys. 159, 024705 (2023)

https://doi.org/10.1063/5.0158411

Published: July 2023

View article titled, Insights on transport performance, thermodynamic properties, and mechanical properties of Ruddlesden–Popper antiperovskite LiBr(Li2OHBr)2 and LiBr(Li3OBr)2

Journal Articles

Correlated factors for Li-ion migration in ionic conductors with the fcc anion sublattice

Runxin Ouyang, Zhenming Xu, Hong Zhu

J. Chem. Phys. 158, 174705 (2023)

https://doi.org/10.1063/5.0140110

Published: May 2023

View article titled, Correlated factors for Li-ion migration in ionic conductors with the fcc anion sublattice

Includes: Supplementary data

Journal Articles

Hyphenated DEMS and ATR-SEIRAS techniques for in situ multidimensional analysis of lithium-ion batteries and beyond

Long Pang, Zhiwei Zhao, Xian-Yin Ma, Wen-Bin Cai, Limin Guo, Shaojun Dong, Chuntai Liu, Zhangquan Peng

J. Chem. Phys. 158, 174701 (2023)

https://doi.org/10.1063/5.0144635

Published: May 2023

View article titled, Hyphenated DEMS and ATR-SEIRAS techniques for in situ multidimensional analysis of lithium-ion batteries and beyond

Includes: Supplementary data

Journal Articles

Tunability of silicon clathrate film properties by controlled guest-occupation of their cages

Romain Vollondat, Daniel Stoeffler, Daniele Preziosi, Stéphane Roques, Abdelilah Slaoui, Thomas Fix

J. Chem. Phys. 158, 164709 (2023)

https://doi.org/10.1063/5.0143828

Published: April 2023

View article titled, Tunability of silicon clathrate film properties by controlled guest-occupation of their cages

Includes: Supplementary data

Journal Articles

Relation between microscopic structure and macroscopic properties in polyacrylonitrile-based lithium-ion polymer gel electrolytes

Jeramie C. Rushing, Anit Gurung, Daniel G. Kuroda

J. Chem. Phys. 158, 144705 (2023)

https://doi.org/10.1063/5.0135631

Published: April 2023

View article titled, Relation between microscopic structure and macroscopic properties in polyacrylonitrile-based lithium-ion polymer gel electrolytes

Includes: Supplementary data

Journal Articles

Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNi_xCo_1−xO₂ for Li-ion batteries from first principles

Wenjing Qin, Sanqiu Liu, Shuying Zhong, Bo Xu

J. Chem. Phys. 158, 144704 (2023)

https://doi.org/10.1063/5.0142614

Published: April 2023

View article titled, Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNixCo1−xO2 for Li-ion batteries from first principles

Includes: Supplementary data

Journal Articles

A Zn-based catalyst with high oxygen reduction activity and anti-poisoning property for stable seawater batteries

Yingxin Liu, Xin Jiang, Li Wang, Rongwei Meng, Quanjun Tang, Yong Guo, Zishan Han, Guowei Ling, Chen Zhang, Quan-Hong Yang

J. Chem. Phys. 158, 141101 (2023)

https://doi.org/10.1063/5.0142794

Published: April 2023

View article titled, A Zn-based catalyst with high oxygen reduction activity and anti-poisoning property for stable seawater batteries

Includes: Supplementary data

Journal Articles

Water adsorption on lead dioxide from ab initio molecular dynamics simulations

Yoshiyuki Kubota

J. Chem. Phys. 158, 134718 (2023)

https://doi.org/10.1063/5.0143220

Published: April 2023

View article titled, Water adsorption on lead dioxide from ab initio molecular dynamics simulations

Includes: Supplementary data

Journal Articles

Theoretical study on the magnetic properties of cathode materials in the lithium–ion battery

Huimin Zhang, Yang Zhong, Chuying Ouyang, Xingao Gong, Hongjun Xiang

J. Chem. Phys. 158, 124702 (2023)

https://doi.org/10.1063/5.0137972

Published: March 2023

View article titled, Theoretical study on the magnetic properties of cathode materials in the lithium–ion battery

Journal Articles

Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium–sulfur batteries

Sirisak Singsen, Pussana Hirunsit, Suwit Suthirakun, Perla B. Balbuena

J. Chem. Phys. 158, 124706 (2023)

https://doi.org/10.1063/5.0136005

Published: March 2023

View article titled, Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium–sulfur batteries

Includes: Supplementary data

Journal Articles

Thermodynamic properties study of polyoxometalate Na₇[H₂PV₁₄O₄₂]

Kun Song, Xin Jin, Xiaodong Lv, Yuntao Xin, Xuewei Lv

J. Chem. Phys. 158, 124201 (2023)

https://doi.org/10.1063/5.0141103

Published: March 2023

View article titled, Thermodynamic properties study of polyoxometalate Na7[H2PV14O42]

Journal Articles

Nanoscale structure of a hybrid aqueous–nonaqueous electrolyte

Marie-Louise Saboungi, Oleg Borodin, David L. Price, Bela Farago, Miguel A. González, Shinji Kohara, Lucile Mangin-Thro, Andrew Wildes, Osamu Yamamuro

J. Chem. Phys. 158, 124502 (2023)

https://doi.org/10.1063/5.0138382

Published: March 2023

View article titled, Nanoscale structure of a hybrid aqueous–nonaqueous electrolyte

Includes: Supplementary data

Journal Articles

Origin of oxygen-redox and transition metals dissolution in Ni-rich Li_xNi_0.8Co_0.1Mn_0.1O₂ cathode

Chun Cai, Dantong Zhang, Qi Zhang, Kunfeng Chen, Wenchao Hua, Chao Peng, Dongfeng Xue

J. Chem. Phys. 158, 114703 (2023)

https://doi.org/10.1063/5.0139471

Published: March 2023

View article titled, Origin of oxygen-redox and transition metals dissolution in Ni-rich LixNi0.8Co0.1Mn0.1O2 cathode

Includes: Supplementary data

Journal Articles

State of charge estimation for lithium-ion battery based on whale optimization algorithm and multi-kernel relevance vector machine

Kui Chen, Shuyuan Zhou, Kai Liu, Guoqiang Gao, Guangning Wu

J. Chem. Phys. 158, 104110 (2023)

https://doi.org/10.1063/5.0139376

Published: March 2023

View article titled, State of charge estimation for lithium-ion battery based on whale optimization algorithm and multi-kernel relevance vector machine

Journal Articles

Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase

Feng Qi, Peiping Yu, Qiwei Zhou, Yue Liu, Qitao Sun, Bingyun Ma, Xinguo Ren, Tao Cheng

J. Chem. Phys. 158, 104704 (2023)

https://doi.org/10.1063/5.0130686

Published: March 2023

View article titled, Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase

Includes: Supplementary data

NARROW

Topics

Continuous medium approach to approximate the high concentrated aqueous electrolyte with different types of electrochemical structure

Molecular dynamics simulations of electrochemical interfaces

Molecular dynamics simulation to reveal the transport mechanism of LiPF₆ in ethylene carbonate + dimethylcarbonate binary solvent

Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces

Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte

Insights on transport performance, thermodynamic properties, and mechanical properties of Ruddlesden–Popper antiperovskite LiBr(Li₂OHBr)₂ and LiBr(Li₃OBr)₂

Correlated factors for Li-ion migration in ionic conductors with the fcc anion sublattice

Hyphenated DEMS and ATR-SEIRAS techniques for in situ multidimensional analysis of lithium-ion batteries and beyond

Tunability of silicon clathrate film properties by controlled guest-occupation of their cages

Relation between microscopic structure and macroscopic properties in polyacrylonitrile-based lithium-ion polymer gel electrolytes

Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNi_xCo_1−xO₂ for Li-ion batteries from first principles

A Zn-based catalyst with high oxygen reduction activity and anti-poisoning property for stable seawater batteries

Water adsorption on lead dioxide from ab initio molecular dynamics simulations

Theoretical study on the magnetic properties of cathode materials in the lithium–ion battery

Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium–sulfur batteries

Thermodynamic properties study of polyoxometalate Na₇[H₂PV₁₄O₄₂]

Nanoscale structure of a hybrid aqueous–nonaqueous electrolyte

Origin of oxygen-redox and transition metals dissolution in Ni-rich Li_xNi_0.8Co_0.1Mn_0.1O₂ cathode

State of charge estimation for lithium-ion battery based on whale optimization algorithm and multi-kernel relevance vector machine

Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase

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