2014 CAP Congress / Congrès de l'ACP 2014

Session

(R3-3) Computational Materials Mini-symposium III - DCMMP-DMBP / Mini-symposium sur les matériaux numériques III - DPMCM-DPMB

R3-3

19 Jun 2014, 15:45

Laurentian University / Université Laurentienne

Conveners

(R3-3) Computational Materials Mini-symposium III - DCMMP-DMBP / Mini-symposium sur les matériaux numériques III - DPMCM-DPMB

• Heike Herper (Uppsala University)

191. The hydrophobic effect at supercooled temperatures: Ab initio study

John Tatini Titantah (University of Western Ontario)

19/06/2014, 15:45

Condensed Matter and Materials Physics / Physique de la matière condensée et matériaux (DCMMP-DPMCM)

Invited Speaker / Conférencier invité

The structural and dynamic properties of solvation water of an amphiphilic molecule, tetramethylurea (TMU), is studied using an ab initio molecular dynamic approach over the wide range of temperature (220 K - 370 K) [1,2]. Unprecedented data collection times ranging from 100 to 450 ps are performed. Comparison with the corresponding properties of bulk water exposes important insights into...

182. Task-based parallelization of molecular-dynamics simulations with short-ranged forces

Dr Ralf Meyer (Laurentian University)

19/06/2014, 16:15

Condensed Matter and Materials Physics / Physique de la matière condensée et matériaux (DCMMP-DPMCM)

Invited Speaker / Conférencier invité

Molecular-dynamics has become one of the most important tools in computational materials science. When combined with short-ranged force models, molecular-dynamics simulations of large systems containing several million particles can be performed on parallel computers. In this presentation a novel algorithm for the parallelization of molecular-dynamics simulations is discussed [1]. The proposed...