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Full-Text Articles in Physics
Introduction To Molecular Dynamics Simulations, Katharina Vollmayr-Lee
Introduction To Molecular Dynamics Simulations, Katharina Vollmayr-Lee
Faculty Journal Articles
We provide an introduction to molecular dynamics simulations in the context of the Kob–Andersen model of a glass. We introduce a complete set of tools for doing and analyzing the results of simulations at fixed NVE and NVT. The modular format of the paper allows readers to select sections that meet their needs. We start with an introduction to molecular dynamics independent of the programming language, followed by introductions to an implementation using PYTHON and then the freely available open source software package LAMMPS. We also describe analysis tools for the quick testing of the program during its development and …
Numerical Simulation Of The Trapping Reaction With Mobile And Reacting Traps, Joshua D. Hellerick, Robert C. Rhoades, Benjamin Vollmayr-Lee
Numerical Simulation Of The Trapping Reaction With Mobile And Reacting Traps, Joshua D. Hellerick, Robert C. Rhoades, Benjamin Vollmayr-Lee
Faculty Journal Articles
We study a variation of the trapping reaction, A+B→A, in which both the traps (A) and the particles (B) undergo diffusion, and the traps upon meeting react according to A+A→0 or A. This two-species reaction-diffusion system is known to exhibit a nontrivial decay exponent for the B particles, and recently renormalization group methods have predicted an anomalous dimension in the BB correlation function. To test these predictions, we develop a computer simulation method, motivated by the technique of Mehra and Grassberger [Phys. Rev. E 65, 050101(R) (2002)], that determines the complete probability distribution of the B particles …