Conveners
(R3-3) Computational Materials Mini-symposium III - DCMMP-DMBP / Mini-symposium sur les matériaux numériques III - DPMCM-DPMB
- Heike Herper (Uppsala University)
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...
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...
