2 papers
cond-mat.mtrl-sci2024
Generalized Representative Structures for Atomistic Systems
James M. Goff, Coreen Mullen, Shizhong Yang +2
A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one…
physics.chem-ph2022
Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water
Oleg N. Starovoytov
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncoval…