𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular dynamic simulation of sub- and supercritical water with new interaction potential

✍ Scribed by V. E. Petrenko; M. L. Antipova; O. V. Ved’; A. V. Borovkov


Book ID
106538130
Publisher
Springer
Year
2007
Tongue
English
Weight
332 KB
Volume
18
Category
Article
ISSN
1040-0400

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Molecular dynamics simulation of water n
✍ Giulio Barabino; Cesare-Gavotti; Michele Marchesi 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 592 KB

Two molecular dynamics simulations, lasting 14 and 24 ps, have been performed with 150 water molecules between two walls. The waII potential is obtained by modeUing the wail as a lattice of fmed atoms, interacting with water atoms via a Lennard-Jones potential, and averaging the results. One simulat

Brownian motion with superimposed intera
✍ Myron W. Evans; Mauro Ferrario; William T. Coffey 📂 Article 📅 1981 🏛 Elsevier Science ⚖ 361 KB

A molecular dynamics simulation of 108 C2" triatomics is used to evaluate a model of the molecular liquid based on the Evans and Calderwood/Coffey itinerant oscillator concepts. Several weaknesses of the original models are investigated using PI1 Legendre a.c.f. 's of orientation and the related an

Molecular dynamics simulation of supercr
✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 214 KB

The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures

Molecular dynamics simulations of water
✍ Mahfoud Belhadj; Howard E. Alper; Ronald M. Levy 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 713 KB

The use of a partial charge version of the Ewald sum method to treat long range electrostatic interactions in molecular dynamics simulations of water has been investigated. The orientational structure and energetic properties of the liquid have been studied for several choices of Ewald sum parameter

Structure and dynamics of liquid water w
✍ Pekka Mark; Lennart Nilsson 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 124 KB

We have used molecular dynamics simulations to study the physical properties of modified TIP3P water model included in the CHARMM program, using four different methods-the Ewald summation technique, and three different spherical truncation methods-for the treatment of the long-range interactions. Bo