MONTE-CARLO STUDIES OF BINARY-MIXTURES - A FAST ALGORITHM FOR EQUILIBRATION

Date

1991-11-29

Author

Karaaslan, Hasan

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

129
views

0
downloads

An algorithm for speeding up the equilibration process of Monte Carlo simulations of multicomponent mixtures is presented. For the low-density mixtures, the method relies on an automatic scaling of the maximum-allowed-displacement (MAD) of each particle based on individual acceptance ratios. An exchange- and/or displacement-type motion is then introduced for the high-density mixtures. For a binary mixture of 864 Lennard-Jones particles, it is shown that a faster and smoother convergences to the equilibration is reached independently of the initial guess for the size of MAD, even when the number density of the solution is high.

Subject Keywords

Physical and Theoretical Chemistry, General Physics and Astronomy

URI

https://hdl.handle.net/11511/42413

Journal

CHEMICAL PHYSICS LETTERS

DOI

https://doi.org/10.1016/0009-2614(91)90476-p

Collections

Department of Computer Education and Instructional Technology, Article

Suggestions

OpenMETU
Core

Classical density functional theory of orientational order at interfaces: Application to water Jaqaman, K; Tuncay, Kağan; Ortoleva, PJ (AIP Publishing, 2004-01-08) A classical density functional formalism has been developed to predict the position-orientation number density of structured fluids. It is applied to the liquid-vapor interface of pure water, where it consists of a classical term, a gradient correction, and an anisotropic term that yields order through density gradients. The model is calibrated to predict that water molecules have their dipole moments almost parallel to a planar interface, while the molecular plane is parallel to it on the liquid side and p...
Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex Toffolı, Danıele; Sparta, Manuel; Christiansen, Ove (Elsevier BV, 2011-06-24) The vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absor...
Pseudospin and Spin Symmetric Solutions of the Dirac Equation: Hellmann Potential, Wei-Hua Potential, Varshni Potential Arda, Altug; Sever, Ramazan (Walter de Gruyter GmbH, 2014-03-01) Approximate analytical solutions of the Dirac equation are obtained for the Hellmann potential, the Wei-Hua potential, and the Varshni potential with any K-value for the cases having the Dirac equation pseudospin and spin symmetries. Closed forms of the energy eigenvalue equations and the spinor wave functions are obtained by using the Nikiforov-Uvarov method and some tables are given to see the dependence of the energy eigenvalues on different quantum number pairs (n, K).
Mesoscopic nonequilibrium thermodynamics of solid surfaces and interfaces with triple junction singularities under the capillary and electromigration forces in anisotropic three-dimensional space Ogurtani, TO (AIP Publishing, 2006-04-14) A theory of irreversible thermodynamics of curved surfaces and interfaces with triple junction singularities is elaborated to give a full consideration of the effects of the specific surface Gibbs free energy anisotropy in addition to the diffusional anisotropy, on the morphological evolution of surfaces and interfaces in crystalline solids. To entangle this intricate problem, the internal entropy production associated with arbitrary virtual displacements of triple junction and ordinary points on the interf...
Algebraic approaches to eigenvalue equations: The Wronskian method Yurtsever, Ersin (Elsevier BV, 1987-11) A recently proposed method for the solution of eigenvalue equations is applied to two different model potentials. Considerable improvements are observed if the algebraic requirements of the Wronskian method are enforced over a region instead of at a single point.

Citation Formats

H. Karaaslan, “MONTE-CARLO STUDIES OF BINARY-MIXTURES - A FAST ALGORITHM FOR EQUILIBRATION,” CHEMICAL PHYSICS LETTERS, pp. 8–12, 1991, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42413.