Monte Carlo molecular modeling

Monte Carlo Molecular Simulations

Published in Mihai V. Putz, New Frontiers in Nanochemistry, 2020

Monte Carlo molecular modeling is an application of Monte Carlo methods to molecular issues. These problems can also be modeled by the molecular dynamics method. The difference is that this approach relies on equilibrium statistical mechanics rather than molecular dynamics. Instead of trying to reproduce the dynamics of a system, it generates states according to appropriate Boltzmann probabilities. It is, therefore, also a particular subset of the more general Monte Carlo method in statistical physics (Binder et al., 2002; Frenkel et al., 2001).

Experimental and computational investigation of variamine blue as an inhibitor for copper in chloride solution

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Published in Journal of Dispersion Science and Technology, 2022

Güray Kılınççeker, Sema Çelik, Farhad Zarifi, Koray Sayın

In recent years, the use of computational chemistry in the field of corrosion to confirm laboratory findings has increased significantly.[21–24] To this aim, a variety of computational chemistry software is being developed from 1970 to the present day. Gaussian, ATMOL, IBMOL, POLYATOM are some of this software. The software uses AB Initio, semi-empirical, DFT (density functional theory), molecular dynamic, molecular mechanics and Monte Carlo molecular modeling methods.

Monte Carlo molecular modeling

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Monte Carlo Molecular Simulations

Experimental and computational investigation of variamine blue as an inhibitor for copper in chloride solution