Abstract Academic investigations digging into the methane flow mechanisms at nanoscale, closely related to development of shale gas reservoirs, had attracted tremendous interest in past decade. At same time, a good understanding complex essence remains challenging, while broad theoretical scope, as well application value, possesses great attraction. In this work, with help molecular dynamics me...

Radiation damage to the steel material of reactor pressure vessels is a major threat nuclear safety. It caused by metal atom cascade collision, initialized when atoms are struck high-energy neutron. The paper presents MISA-MD, new implementation molecular dynamics, simulate such collision with EAM potential. MISA-MD realizes (1) hash-based data structure efficiently store an and find its neighb...

Asphaltenes are a class of high-density molecules obtained from crude oil. The implications of asphaltene stability within the oil matrix production affect the whole oil supply chain production. This reduces the oil recovery because of mobility changes in the reservoir [1]. So far, the experimental and theoretical investigations no have addressed discussions at electronic level regarding a nano...

Molecular dynamics (MD) is a powerful condensed matter simulation tool for bridging between macroscopic continuum models and quantum models (QM) treating a few hundred atoms, but it is limited by the accuracy of the interatomic potential. Sound physical and chemical understandings of these interactions have resulted in a variety of concise potentials for certain systems, but it is diffi cult to...

The Data Analysis and Assessment Center (DAAC) serves the needs of the Department of Defense (DOD) High Performance Computing Modernization Program (HPCMP) scientists by facilitating the analysis of an ever increasing volume and complexity of data [1]. Dr. Charles Cornwell is a research scientist and HPCMP user who ran nanoscale molecular dynamics simulations using Large-scale Atomic/Molecular ...

Методом молекулярной динамики исследовалось плавление нанокластеров титана Ti(n = 3599, 28725, 97045) с различными скоростями их нагрева (от 0,1 до и 10,0 ТК/с). Молекулярно-динамическое моделирование проводили в программе LAMMPS на многопроцессорном компьютере. Использовался многочастичный потенциал межатомного взаимодействия. Кристаллическая структура нанокластера при нагреве переходит жидкую...