相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Aidan P. Thompson et al.
COMPUTER PHYSICS COMMUNICATIONS (2022)
Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials
Henglu Xu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
Transference Number in Polymer Electrolytes: Mind the Reference-Frame Gap
Yunqi Shao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
Alper T. Celebi et al.
MOLECULAR SIMULATION (2021)
Ion Correlations and Their Impact on Transport in Polymer-Based Electrolytes
Kara D. Fong et al.
MACROMOLECULES (2021)
Influence of external static and alternating electric fields on self-diffusion of water from molecular dynamics
Stephanie J. Boyd et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
Effect of Chemical Variations in the Structure of Poly(ethylene oxide)-Based Polymers on Lithium Transport in Concentrated Electrolytes
Arthur France-Lanord et al.
CHEMISTRY OF MATERIALS (2020)
Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes
Mahsa Ebadi et al.
MACROMOLECULES (2020)
Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration
Kuan-Hsuan Shen et al.
MACROMOLECULES (2020)
Transport phenomena in electrolyte solutions: Nonequilibrium thermodynamics and statistical mechanics
Kara D. Fong et al.
AICHE JOURNAL (2020)
Ion transport in small-molecule and polymer electrolytes
Chang Yun Son et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Effects of Ion Size and Dielectric Constant on Ion Transport and Transference Number in Polymer Electrolytes
Kuan-Hsuan Shen et al.
MACROMOLECULES (2020)
Electrolyte Design for Fast-Charging Li-Ion Batteries
E. R. Logan et al.
TRENDS IN CHEMISTRY (2020)
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
Seyed Hossein Jamali et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries
Kara D. Fong et al.
ACS CENTRAL SCIENCE (2019)
Prospects and challenges of the electrocaloric phenomenon in ferroelectric ceramics
Ajeet Kumar et al.
JOURNAL OF MATERIALS CHEMISTRY C (2019)
Ab initio spectroscopy of water under electric fields
Giuseppe Cassone et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Impact of ion content and electric field on mechanical properties of coarse-grained ionomers
Janani Sampath et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Review on Magnetocaloric Effect and Materials
N. Raghu Ram et al.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2018)
From Ionic Liquids to Solvate Ionic Liquids: Challenges and Opportunities for Next Generation Battery Electrolytes
Masayoshi Watanabe et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2018)
Atomistic Description of Ionic Diffusion in PEO-LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration
Daniel J. Brooks et al.
MACROMOLECULES (2018)
The path towards sustainable energy
Steven Chu et al.
NATURE MATERIALS (2017)
Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator
Alain Dequidt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
Structure and Dynamics of Coarse-Grained Ionomer Melts in an External Electric Field
Christina L. Ting et al.
MACROMOLECULES (2015)
Perspectives on external electric fields in molecular simulation: progress, prospects and challenges
Niall J. English et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Anomalous diffusion models and their properties: non-stationarity, non-ergodicity, and ageing at the centenary of single particle tracking
Ralf Metzler et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures
Xin Liu et al.
INTERNATIONAL JOURNAL OF THERMOPHYSICS (2013)
A flexible model for water based on TIP4P/2005
Miguel A. Gonzalez et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD
Wei Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Ionic liquids in external electric and electromagnetic fields: a molecular dynamics study
Niall J. English et al.
MOLECULAR PHYSICS (2011)
Accounting for electronic polarization in non-polarizable force fields
Igor Leontyev et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
Haibo Yu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations
L. Martinez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
A new perspective on the order-n algorithm for computing correlation functions
David Dubbeldam et al.
MOLECULAR SIMULATION (2009)
Application of static charge transfer within an ionic-liquid force field and its effect on structure and dynamics
Tristan G. A. Youngs et al.
CHEMPHYSCHEM (2008)
Molecular dynamics simulation of the polymer electrolyte poly(ethylene oxide)/LiClO4.: II.: Dynamical properties
Leonardo J. A. Siqueira et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A polarizable model of water for molecular dynamics simulations of biomolecules
G Lamoureux et al.
CHEMICAL PHYSICS LETTERS (2006)
Flexible simple point-charge water model with improved liquid-state properties
YJ Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
W Shinoda et al.
PHYSICAL REVIEW B (2004)
Molecular dynamics simulations of multicomponent diffusion. 2. Nonequilibrium method
DR Wheeler et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions
IC Yeh et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Hydrogen bonding and molecular mobility in liquid water in external electromagnetic fields
NJ English et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A Kirkwood-Buff derived force field for sodium chloride in water
S Weerasinghe et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Conductivity of sodium chloride in water+1,4-dioxane mixtures from 5 to 35 degrees C. II. Concentrated solutions
M Bester-Rogac et al.
JOURNAL OF SOLUTION CHEMISTRY (2000)