Concepedia

Dissolution mechanisms of gypsum, bassanite, and anhydrite: A molecular dynamics simulation approach

Brayan Alberto Arenas-Blanco, Anderson Arboleda-Lamus, Mack Cleveland, Perla B. Balbuena, Jeffrey W. Bullard

Cement and Concrete Research · 2025 · 16 citations · 60 references

DOI

Concepts

References

60

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

, , +11

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

, , +15

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

Alexander Stukowski · Modelling and Simulation in Materials Science and Engineering · 2009 · 16.1K citations

, , +17

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger et al. · Computer Physics Communications · 2021 · 11.5K citations · Full text

, , +16

Using collective variables to drive molecular dynamics simulations

Giacomo Fiorin, Michael L. Klein, Jérôme Hénin · Molecular Physics · 2013 · 1.1K citations · Full text

, , +13