Report on the London Atomistic Simulation Group Meeting (LASG)

26^th June 2002

The inaugural meeting of the revived LASG was held on 26^th June 2002 in the Chemistry Department of University College London. The meeting was organised by John Harding (Physics, UCL) and Sally Price (Chemistry, UCL). The purpose of this revived group is to enable the simulation groups working in London and the South East to meet together in an informal way. In particular, it offers a forum for students from the various groups to meet and also to give (perhaps their first) talks.

About 35 people attended. Nine people gave talks including three students and three PDRAs. The presentations covered a remarkably wide range of subjects (see attached programme) and were all of a high standard and much appreciated by those present. The active participation of students is particularly welcome, given the comment above. In future, we hope to have even more student talks.

All present agreed that it had been an interesting and useful occasion and well worth continuing. A number of new contacts were made and there were some initial discussions for new joint projects. LASG will be meeting next year at Imperial College, London.

London Atomistic Simulation Group

Meeting on 26^th June 2002

Ramsey Lecture Theatre, Department of Chemistry, UCL

TIMETABLE

12.30 – 13.50 LUNCH

13.50 – 14.00 Introduction

14.00 - 14.20 Jamshed Anwar, Dept of Pharmacy, Kings College, Massimo Noro (Unilever Research) and Daan Frenkel (FOM Institute, Amsterdam)

Solid-Fluid boundary from Molecular Dynamics; Calculation of the melting point of NaCl

14.20 – 14.40 Michael Brunsteiner, Dept. of Chemistry, UCL

A model for the interaction between microcrystallites in aqueous solution

14.40 – 15.00 David Heyes, Dept of Chemistry, Univ. of Surrey

Cavitation effects in Simple Liquids using MD simulations

15.00 – 15.20 Duncan Harris, Dept. Physics & Astronomy, UCL; John Brodholt, Geology UCL; D.M. Sherman, Univ. of Bristol

Ab initio simulation of hydration shell dynamics in hydrothermal fluids

15.20 - 15.40 Nora de Leeuw, Dept. of Chemistry, Univ. of Reading

Modelling biomaterial and geological aspects of apatite minerals

15.40 – 16.00 Sarah Harris, Dept. Physics and Astronomy, UCL

Molecular Dynamics simulations of DNA stretching

16.00 - 16.30 TEA

16.30 – 16.50 Barbara Montari, Dept of Chemistry , IC

Lattice dynamics of TiO₂ (rutile), a density functional study

16.50 – 17.10 Aileen Gray, Dept. of Chemistry, UCL

Investigation of the aluminium distribution in ZSM5

17.10 – 17.30 Artem Organov, Dept. of Geology, UCL

Atomistic and ab initio simulations of aluminium silicates at high pressure