Fast parallel algorithms for short-range molecular dynamics
Journal of Computational Physics
Information theory-based code optimization of matrix elements for overall rotation angular momenta
BIOCOMPUCHEM'09 Proceedings of the 3rd WSEAS International Conference on Computational Chemistry
BIOCOMPUCHEM'09 Proceedings of the 3rd WSEAS International Conference on Computational Chemistry
DFT study of tautomeric equilibria of 6-hydroxy: flourocytosine
BIOCOMPUCHEM'09 Proceedings of the 3rd WSEAS International Conference on Computational Chemistry
BIOCOMPUCHEM'09 Proceedings of the 3rd WSEAS International Conference on Computational Chemistry
| Hi-index | 0.00 |
The methodology of classical molecular dynamics provides useful tools for the simulation of the solution behaviour of asphaltenes. The aggregation and the solubility properties of this class of molecules are studied at a full atomistic level. Average three-dimensional asphaltene models are built on the basis of experimental data, collected from a series of crude oil samples. The simulation of two such asphaltene models in four different solvents puts into evidence the formation of oligomeric clusters. Their analysis gives clues to the initial stages of asphaltene aggregation at the nanometer scale. The Hildebrand solubility parameter is calculated for the whole collection of asphaltene models. This is a practical example of obtaining useful physicochemical properties from molecular simulations applied to average asphaltene structures.