Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Metal hydride materials for solid hydrogen storage: a review

Note: Times Cited: 875 Reference EPFL-ARTICLE-206025doi:10.1021/cr0501846View record in Web of Science URL: ://WOS:000249839900009 Record created on 2015-03-03, modified on 2017-05-12

Complex Hydrides for Hydrogen Storage

Hydrogen production, storage, transportation and key challenges with applications: A review

Latest research advances on magnesium and magnesium alloys worldwide

Thermodynamics and kinetics of phase transformation in rare earth–magnesium alloys: A critical review

Kinetics in Mg-based hydrogen storage materials: Enhancement and mechanism

A review on kinetic models and corresponding analysis methods for hydrogen storage materials

Insight into Si poisoning on grain refinement of Al-Si/Al-5Ti-B system

An extended Jonhson–Mehl–Avrami–Kolomogorov model with analytical solutions is developed to achieve the comprehensive determination of kinetic parameters in solid-state phase transitions. A new subexpression is given for the case of adequately small activation energy of nucleation, which is ignored in previous works. Exact or approximate analytical solutions to the expressions in this model for isothermal and non-isothermal conditions are improved by introducing the Euler integral of the first kind, which are proved to be valid, accurate, and simple for possible parameters. On the basis of this model, five kinetic parameters (pre-exponential factor, activation energy of nucleation, activation energy of growth, nucleation index, and growth index) can be comprehensively determined by simultaneous analysis of isothermal and non-isothermal experimental data. Three practical examples, including two simulated examples and one experimental example, are then presented to illustrate and validate the comprehensive ...

Comprehensive Determination of Kinetic Parameters in Solid-State Phase Transitions: An Extended Jonhson–Mehl–Avrami–Kolomogorov Model with Analytical Solutions

Qian Li

Papers

Thermodynamics and kinetics of phase transformation in rare earth–magnesium alloys: A critical review

Kinetics in Mg-based hydrogen storage materials: Enhancement and mechanism

A review on kinetic models and corresponding analysis methods for hydrogen storage materials

Insight into Si poisoning on grain refinement of Al-Si/Al-5Ti-B system

Comprehensive Determination of Kinetic Parameters in Solid-State Phase Transitions: An Extended Jonhson–Mehl–Avrami–Kolomogorov Model with Analytical Solutions