Abstract
This article presents a method for the computation of Poisson's ratio for an elastic material using molecular dynamic theory, based on an original algorithm and implemented in GROMACS environment. An overview of the theoretical approach (algorithm, computation formulas) is presented and also the simulation results. The simulation results for the chosen system (expanded polystyrene) are in agreement with the experimental results.
| Original language | English |
|---|---|
| Pages (from-to) | 129-136 |
| Number of pages | 8 |
| Journal | University politehnica of bucharest scientific bulletin series b-Chemistry and materials science |
| Volume | 78 |
| Issue number | 1 |
| Publication status | Published - 2016 |
Keywords
- molecular dynamics
- polymers
- Poisson's ratio
- GROMACS
- SIMULATION
- BULK