✦ LIBER ✦

The static dielectric constant of the soft sticky dipole model of liquid water: Monte Carlo simulation

✍ Scribed by Yi Liu; Toshiko Ichiye

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 487 KB
Volume: 256
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00448-4

No coin nor oath required. For personal study only.

✦ Synopsis

Recently, we have developed a new water potential (J. Phys. Chem. 100 (1996) 2723), which gives good descriptions of water and provides a 6-7 fold increase in computational speed in Monte Carlo simulations when compared to existing multi-site models. Here, the static dielectric constant of this model is calculated by Monte Carlo simulations employing the reaction field method. Also, a study of the influence of acceptance ratio on the calculated dielectric constant is made by varying the acceptance from 20 to 50%. The calculated dielectric constant converges to 81 and shows no correlation with the acceptance ratio.

📜 SIMILAR VOLUMES

Convergence of Monte Carlo simulations o

Convergence of Monte Carlo simulations of liquid water in the NPT ensemble

✍ William L. Jorgensen 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 465 KB

Long Monte cylo ~tirr~ils of liqud w;~tcr at ZYC ;Lnd 1 arm hnrc brcn cxrlcd out IO study the conrergcnce chsracteristics of tic calcuhlrons. The rccenrly reported TIPS2 potenti was cmploycd ~7th system WCS oi I25 md 2 16 monomers. The cnthalpy, volume and radnl dlsmbunon fuunchons converge npldly a

Static dielectric constant density and t

Static dielectric constant density and temperature dependence for the tips model of liquid methyl chloride

✍ C. Millot; J.L. Rivail; R. Diguet 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 347 KB

We report a molecular dynamics simulation of the density and temperature dependence of the static dielectric properties of the TIPS model of liquid methyl chloride. Good agreement with experiment is obtained, except for the evolution of the Kirlcwood correlation factor with density.

Monte Carlo simulations using the dipola

Monte Carlo simulations using the dipolar Gay-Berne model: effect of terminal dipole moment on mesophase formation

✍ K. Satoh; S. Mita; S. Kondo 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 405 KB

The effects of dipole-dipole interaction on mesophase formation are investigated with a Monte Carlo simulation using the dipolar Gay-Berne potential. It is shown that the dipole moment at the end of a molecule causes a shift in the nematic-isotropic transition toward higher temperature and a spread

A Monte Carlo model for simulating the b

A Monte Carlo model for simulating the behaviour of a quantum harmonic oscillator embedded in a classical cluster, liquid or solid

✍ A.J. Stace 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 388 KB

A simple Monte Carlo model is presented for simulating the motion of a quantum harmonic oscillator trapped in a rare gas cluster or matrix which is treated as a classical heat bath. Preliminary results are present for the system l:.Aq~ where it would appear that the bond length of the molecule is se