Molecular dynamics modeling is a modern tool for analyzing and predicting molecular processes that is becoming increasingly relevant in addressing environmental challenges. This approach allows for an in-depth investigation into the mechanisms of pollutant formation at the atomic level, thereby aiding in the development of effective environmental protection strategies.
[1] Materials Studio - Dassault Systèmes. Dassault Systèmes. https://www.3ds.com/products/biovia/materials-studio
[2] Chen, C., Depa, P., Sakai, V. G., Maranas, J. K., Lynn, J. W., Peral, I., & Copley, J. R. D. (2006). A comparison of united atom, explicit atom, and coarse-grained simulation models for poly(ethylene oxide). The Journal of Chemical Physics, 124(23). DOI: 10.1063/1.2204035
[3] Vu-Bac, N., Areias, P., & Rabczuk, T. (2016). A multiscale multisurface constitutive model for the thermo-plastic behavior of polyethylene. Polymer, 105, 327–338. DOI: 10.1016/j.polymer.2016.10.039
[4] LAMMPS Molecular Dynamics Simulator. https://www.lammps.org/
[5] Aktulga, H. M., Fogarty, J. C., Pandit, S. A., & Grama, A. Y. (2012). Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques. Parallel Computing, 38(4–5), 245–259. DOI: 10.1016/j.parco.2011.08.005
[6] Kong, J., Zhou, K., Ren, X., Chen, Y., Li, Y., & Meng, P. (2022). Insight into gaseous product distribution of cross-linked polyethylene pyrolysis using ReaxFF MD simulation and TG-MS. Journal of Analytical and Applied Pyrolysis, 169, 105847. DOI: 10.1016/j.jaap.2022.105847
- Щоб додати коментар, увійдіть або зареєструйтесь