𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First-Principles Interatomic Potential of Silica Applied to Molecular Dynamics

✍ Scribed by Tsuneyuki, S.; Tsukada, M.; Aoki, H.; Matsui, Y.


Book ID
111879128
Publisher
The American Physical Society
Year
1988
Tongue
English
Weight
337 KB
Volume
61
Category
Article
ISSN
0031-9007

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Investigating Alanine–Silica Interaction
✍ Marco Nonella; Stefan Seeger 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 673 KB

## Abstract In our attempts to achieve a detailed understanding of protein–silica interactions at an atomic level we have, as a first step, simulated a small system consisting of one alanine in different protonation states, and a hydroxylated silica surface, using a first‐principles molecular‐dynam

Molecular dynamics simulation of interfa
✍ Dongwei Ren; Jinquan Xu 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 660 KB

The interfacial molecular structure of materials with different lattice constants is simulated by using the method of molecular dynamics (MD). Potential of modified analytical embedded atom method (MAEAM) is used for non-interfacial atoms. To simulate the state of interfacial atoms, further modifica