Kinetic Energy-Based Temperature Computation in Non-Equilibrium Molecular Dynamics Simulation

Physics – Computational Physics

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

4 figures

Scientific paper

The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the total kinetic energy, kinetic energy without the centroid translation part, and thermal disturbance kinetic energy. Our MD simulations indicate that definitions of temperature based on the kinetic energy including rigid translational or rotational motion may yield unrealistic results. In contrast, the thermal disturbance kinetic energy has wider applicability to temperature computation in non-equilibrium molecular dynamics simulation. If small samples need to be used for local temperature, then a calibration approach is proposed to eliminate the sample-size dependence of the average disturbance kinetic energy.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Kinetic Energy-Based Temperature Computation in Non-Equilibrium Molecular Dynamics Simulation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Kinetic Energy-Based Temperature Computation in Non-Equilibrium Molecular Dynamics Simulation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Kinetic Energy-Based Temperature Computation in Non-Equilibrium Molecular Dynamics Simulation will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-307203

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.