✦ LIBER ✦

Molecular Dynamics Simulation of the Association of Nonpolar Spheres in Water

✍ Scribed by E. Spohr; D. Henderson

Publisher: Elsevier Science
Year: 2002
Tongue: English
Weight: 120 KB
Volume: 246
Category: Article
ISSN: 0021-9797
DOI: 10.1006/jcis.2001.8024

No coin nor oath required. For personal study only.

✦ Synopsis

We apply molecular dynamics (MD) simulations to the study of the association of nonpolar spheres of effective radii between 1.6 and 6.1 A dissolved in water. The constrained MD method is used to calculate the potential of mean force (PMF) of the interaction between spheres. The depth of the potential of mean force increases with increasing radius of the nonpolar sphere. Our results suggest that the PMF is largely governed by size or entropic effects, and that energetic effects associated with the breaking or distortion of hydrogen bonds are of minor importance.

📜 SIMILAR VOLUMES

Electrolysis of Water in the Diffusion L

Electrolysis of Water in the Diffusion Layer: First-Principles Molecular Dynamics Simulation

✍ M. Sc. Florian Hofbauer; Prof. Dr. Irmgard Frank 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 669 KB

## Abstract With Car–Parrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions

Molecular Dynamics Simulation of Water N

Molecular Dynamics Simulation of Water Near Nanostructured Hydrophobic Surfaces: Interfacial Energies

✍ Sandeep Pal; Danilo Roccatano; Horst Weiss; Harald Keller; Florian Müller-Plathe 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 630 KB

Study of the electrostatics treatment in

Study of the electrostatics treatment in molecular dynamics simulations

✍ Robert Garemyr; Arne Elofsson 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 355 KB 👁 3 views

This article considers the treatment of long-range interactions in molecular dynamics simulations. We investigate the effects of using different cutoff distances, constant versus distancedependent dielectric, and different smoothing methods. In contrast to findings of earlier studies, we find that i

Molecular Dynamics Simulation of the For

Molecular Dynamics Simulation of the Formation of Polymer Networks

✍ Wen Yang; Dongshan Wei; Xigao Jin; Qi Liao 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 416 KB

## Abstract The random end linking of different amounts of trifunctional crosslinkers with 3 000 prepolymer linear chains, with length varying from 10 to 30 monomers, to form networks at different system number densities was dynamically simulated by the molecular dynamics method. Investigation of t

Molecular dynamics simulations of tertia

Molecular dynamics simulations of tertiary systems of cellohexaose/aliphatic N-oxide/water

✍ Richard J. Marhöfer; Kristine M. Kast; Bernd Schilling; Hans-Jürgen Bär; Stefan 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 71 KB

Ab Initio Molecular Dynamics Simulation

Ab Initio Molecular Dynamics Simulation of a Water–Hydrogen Fluoride Equimolar Mixture

✍ Christian Simon; Michael L. Klein 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 125 KB 👁 2 views

## Abstract __Hydrogen fluoride and water can be mixed in any proportion. The resulting solutions have unique acidic properties. In particular, hydrogen fluoride undergoes a weak‐to‐strong acidity transition with increasing concentration of HF. To supplement the knowledge already obtained on dilute