Title :
How simulations clarify complex material phase transitions
Author :
Binder, Kurt ; Miiller, M. ; Schmid, Friederike
Author_Institution :
Inst. of Phys., Tuhannes Gutenberg Univ., Mainz, Germany
Abstract :
Since Monte Carlo and molecular dynamics (MD) simulations were invented as a tool less than 50 years ago to study thermal properties of condensed matter, two general problems have come into focus: fluid properties and phase transitions. The paper considers how atomistic simulations can clarify phase transitions of simple systems, formed from atoms of a pure substance or from small molecules, in quantitative details
Keywords :
Monte Carlo methods; molecular dynamics method; phase transformations; physics computing; Monte Carlo methods; atomistic simulations; complex material phase transitions; condensed matter; molecular dynamics simulations; thermal properties; Atomic layer deposition; Chemicals; Geometry; Large-scale systems; Monte Carlo methods; Polymer films; Predictive models; Quantum computing; Shape; Temperature;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/5992.764209
