Dynamics with Implicit Degrees of Freedom methods

The DID method for coarse grained simulations:

  • “Mesodynamics with implicit degrees of freedom”, Keng-Hua Lin, Brad Lee Holian, Timothy C. Germann, and Alejandro Strachan, Journal of Chemical Physics.141, 064107 (2014). DOI: 10.1063/1.4891308.
  • “Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom” K. Lynch,* A. Thompson, and A. Strachan, Modeling and Simulation in Materials Science and Engineering, 17, 015007-1-13 (2009). DOI: 10.1088/0965-0393/17/1/015007
  • “Thermal conduction in molecular materials using coarse grain dynamics: role of mass diffusion and quantum corrections for MD simulations”, Y. Zhou and A. Strachan, Journal of Chemical Physics 131 234113 (2009). 1st Tier. DOI: 10.1063/1.3272028
  • “Energy exchange between mesoparticles and their internal degrees of freedom”, A. Strachan and B. L. Holian, Physical Review Letters, 94, 014301-1-4 (2005). DOI: 10.1103/PhysRevLett.94.014301   

Adding chemical reactions:

  • “Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure –induced endothermic chemical reactions”, Edwin Antillon, Kiettipong Banlusan and Alejandro Strachan. Modeling and Simulation in Materials Science and Engineering, 22 025027 (2014). DOI: 10.1016/j.actamat.2014.02.001.

Simulations including electrochemistry

  • “Atomic origin of ultrafast resistance-switching in nanoscale electrometallization cells”, Nicolas Onofrio, David Guzman, Alejandro Strachan, Nature Materials (in press).