Theory and simulations of ionic liquids in nanoconfinement
Room-temperature ionic liquids (RTILs) have exciting properties such as nonvolatility, large
electrochemical windows, and remarkable variety, drawing much interest in energy storage …
electrochemical windows, and remarkable variety, drawing much interest in energy storage …
Ring-polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space
This article reviews the ring-polymer molecular dynamics model for condensed-phase
quantum dynamics. This model, which involves classical evolution in an extended ring …
quantum dynamics. This model, which involves classical evolution in an extended ring …
Cohesin and CTCF control the dynamics of chromosome folding
In mammals, interactions between sequences within topologically associating domains
enable control of gene expression across large genomic distances. Yet it is unknown how …
enable control of gene expression across large genomic distances. Yet it is unknown how …
Aqueous Li-ion battery enabled by halogen conversion–intercalation chemistry in graphite
The use of 'water-in-salt'electrolytes has considerably expanded the electrochemical
window of aqueous lithium-ion batteries to 3 to 4 volts, making it possible to couple high …
window of aqueous lithium-ion batteries to 3 to 4 volts, making it possible to couple high …
Modeling and simulations of polymers: a roadmap
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions
IC Yeh, G Hummer - The Journal of Physical Chemistry B, 2004 - ACS Publications
We study the system-size dependence of translational diffusion coefficients and viscosities
in molecular dynamics simulations under periodic boundary conditions. Simulations of water …
in molecular dynamics simulations under periodic boundary conditions. Simulations of water …
Simulating water with rigid non-polarizable models: a general perspective
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
Mesoscopic model for solvent dynamics
A Malevanets, R Kapral - The Journal of chemical physics, 1999 - pubs.aip.org
Complex fluids such as polymers in solution or multispecies reacting systems in fluid flows
often can be studied only by employing a simplified description of the solvent motions. A …
often can be studied only by employing a simplified description of the solvent motions. A …
How van der Waals interactions determine the unique properties of water
T Morawietz, A Singraber… - Proceedings of the …, 2016 - National Acad Sciences
Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
Liquid structure with nano-heterogeneity promotes cationic transport in concentrated electrolytes
Using molecular dynamics simulations, small-angle neutron scattering, and a variety of
spectroscopic techniques, we evaluated the ion solvation and transport behaviors in …
spectroscopic techniques, we evaluated the ion solvation and transport behaviors in …