✦ LIBER ✦

Supercooled water: A molecular dynamics simulation study with a polarizable potential

✍ Scribed by Manuela Minozzi; Paola Gallo; Mauro Rovere

Publisher: Elsevier Science
Year: 2006
Tongue: English
Weight: 303 KB
Volume: 127
Category: Article
ISSN: 0167-7322
DOI: 10.1016/j.molliq.2006.03.006

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Liquid and solid phases of water: an ext

Liquid and solid phases of water: an extensive molecular dynamics simulation with an ab initio polarizable potential

✍ Enrico Clementi; Giorgina Corongiu; Francesco Sciortino 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 820 KB

Molecular dynamics simulations of liquid

Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models

✍ Haibo Yu; Daan P. Geerke; Haiyan Liu; Wilfred F. van Gunsteren 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 476 KB

## Abstract A polarizable model for simulation of liquid methanol, compatible with the COS/G2 water model, has been developed using the Charge‐on‐Spring (COS) technique. The model consists of three point charges, with one polarizable center on the oxygen atom. The Lennard–Jones parameters on the ox

Fluctuating charge normal modes: An algo

Fluctuating charge normal modes: An algorithm for implementing molecular dynamics simulations with polarizable potentials

✍ L. Renee Olano; Steven W. Rick 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 124 KB

## Abstract A new method for performing molecular dynamics simulations with fluctuating charge polarizable potentials is introduced. In fluctuating charge models, polarizability is treated by allowing the partial charges to be variables, with values that are coupled to charges on the same molecule

Molecular dynamics simulation of a water

Molecular dynamics simulation of a water/metal interface

✍ E. Spohr; K. Heinzinger 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 380 KB

Interionic potentials of mean force for

Interionic potentials of mean force for SrCl2 in polarizable water: A computer simulation study

✍ David E. Smith; Liem X. Dang 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 465 KB

Potentials of mean force ( PMFs) and solvation properties of SKI2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated S?' and Cl-ions involves a stable contact ion-pair state with a binding free energy of -1.8 kcal/mol and a dissociation barrier of 3

Equilibrium Swelling of an Epoxy-Resin i

Equilibrium Swelling of an Epoxy-Resin in Contact with Water – A Molecular Dynamics Simulation Study

✍ Gyula Dömötör; Reinhard Hentschke 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 114 KB

## Abstract **Full Paper:** We have studied the equilibrium swelling of an idealized model network based on a realistic epoxy‐resin in contact with water using the molecular dynamics simulation method. We use a novel method to measure the water chemical potential inside the network as function of w