منابع مشابه
Simulating fluid-phase equilibria of water from first principles.
Efficient Monte Carlo algorithms and a mixed-basis set electronic structure program were used to compute from first principles the vapor-liquid coexistence curve of water. A water representation based on the Becke-Lee-Yang-Parr exchange and correlation functionals yields a saturated liquid density of 900 kg/m3 at 323 K and normal boiling and critical temperatures of 350 and 550 K, respectively....
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In this communication, a thermodynamic model is presented to predict the dissociation conditions of structure H (sH) clathrate hydrates with methane as help gas. This approach is an extension of the Klauda and Sandler fugacity model (2000) for prediction of phase boundaries of sI and sII clathrate hydrates. The phase behavior of the water and hydrocarbon system is modeled using the Peng-Robinso...
متن کاملMolecular Simulation of Phase Equilibria
This chapter presents an introduction to the rapidly expanding field of molecular simulation methodologies for calculations of fluid-phase coexistence, with particular emphasis on high pressure and supercritical systems. The first part of the chapter deals with methodological issues. The focus is on Monte-Carlo techniques for the determination of free energies and phase equilibria. Particle ins...
متن کاملPhase Equilibria of Polydisperse Colloids
A set of colloidal particles (be they sterically-or charge-stabilized) can never be made truly identical. They are polydisperse in their sizes (or charges), and their interactions are a function of that property. A truly polydisperse system in the thermodynamic limit contains innnitely many species. Therefore, calculations of phase equilibria involve innnitely many coexistence constraints (a di...
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Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 1951
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed028p557.3