|
| |
|
| |
|
|
Nedávné pokroky v molekulárních simulacích termodynamického chování tekutých soustav.
Aim, Karel ; Lísal, Martin ; Nezbeda, Ivo ; Ungerer, P. ; Teuler, J.-M. ; Rousseau, B.
An overview of the recent developments in molecular computer simulation techniques used to calculate phase equilibria and thermodynamic properties of fluid systems is given. Particular attention is paid to the methodologies as follows: (i) reaction Gibbs ensemble Monte Carlo (RGEMC), which allows accurate phase equilibrium predictions for mixtures by employing experimental pure-component vapour pressure data in the computational procedure (ii) direct Monte Carlo simulation of Joule-Thomson processes, (iii) Monte Carlo simulations at fixed entropy, and (iv) an implemented parallelized sampling version of the Gibbs ensemble Monte Carlo (GEMC), which by-passes the physical transfer of complex molecules between boxes representing different phases by computing the chemical potential in an NVT ensemble (and is applicable also to flexible molecules). Example applications of the considered techniques for real fluid systems ar
|
|
| |
|
| |
|
|
Monte Carlo Simulations in Various Ensembles
Lísal, Martin
A Monte Carlo computer simulation method is presented for directly performing property predictions for fluid systems at fixed total internal energy or enthalpy using a molecular-level system model. The method is applicable to both non-reacting and reacting systems. The approach used for derivation of the method also allows us to derive Monte Carlo computer simulation methods in isobaric and grand-canonical ensembles, and can thus be viewed as general approach for design of new simulation techniques.
|
|
| |
|
| |
|
| |
|
| |
guest ::
