Assessing Electrolyte Transport Properties with Molecular Dynamics

Oxygen solubility and transport in Li–air battery electrolytes: establishing criteria and strategies for electrolyte design

(2017) Forrest S. Gittleson et al.   Energy & Environmental Science

A Simple Model for Interpreting the Reaction–Diffusion Characteristics of Li-Air Batteries

(2017) R. E. Jones et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

The Electrolyte Genome project: A big data approach in battery materials discovery

(2015) Xiaohui Qu et al.   COMPUTATIONAL MATERIALS SCIENCE

How to apply the Kirkwood–Buff theory to individual species in salt solutions

(2013) Sondre K. Schnell et al.   CHEMICAL PHYSICS LETTERS

Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

(2013) Xin Liu et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. II. Uncertain potential parameters

(2013) F. Rizzi et al.   JOURNAL OF CHEMICAL PHYSICS

Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. I. Sensitivity to physical parameters of the pore

(2013) F. Rizzi et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of thermodynamic and transport properties to predict thermophoretic effects in an argon-krypton mixture

(2013) Nicholas A. T. Miller et al.   JOURNAL OF CHEMICAL PHYSICS

Correlating Li+ Solvation Sheath Structure with Interphasial Chemistry on Graphite

(2012) Arthur von Wald Cresce et al.   Journal of Physical Chemistry C

Multicomponent Maxwell−Stefan Diffusivities at Infinite Dilution

(2011) Xin Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microscopic Structure and Dynamics of LiBF4Solutions in Cyclic and Linear Carbonates

(2011) O. O. Postupna et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained From Equilibrium Molecular Dynamics

(2011) Xin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculating Thermodynamic Properties from Fluctuations at Small Scales

(2011) Sondre K. Schnell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Generalized Einstein or Green-Kubo Relations for Active Biomolecular Transport

(2010) Udo Seifert   PHYSICAL REVIEW LETTERS

Prediction of multicomponent mutual diffusion in liquids: Model discrimination using NMR data

(2009) André Bardow et al.   FLUID PHASE EQUILIBRIA

Ion–ion interactions of LiPF6 and LiBF4 in propylene carbonate solutions

(2009) Munetaka Takeuchi et al.   JOURNAL OF MOLECULAR LIQUIDS

Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals

(2009) X. W. Zhou et al.   PHYSICAL REVIEW B

Colloidal electrophoresis: scaling analysis, Green–Kubo relation, and numerical results

(2008) B Dünweg et al.   JOURNAL OF PHYSICS-CONDENSED MATTER