30 August 2014

Molecular dynamics method modeling

Heating of nanoparticle

Molecular dynamics (MD) is the group of methods and algorithms, used for modeling of different systems with single particle-resolution. MD is a powerful tool, which helps to estimate the connection between different regularities in micro and macro world.

Melting of crystal plane

Modern computational capacities allow to successfully use MD methods for different tasks of rather fields of science and technology: condensed matter physics, nanotechnology, material science, biophysics, pharmaceuticals, etc.

Liquid drops and gas formation

MD methods became popular especially in study of various structures (e.g. water, amorphous states, organic macromolecules such as proteins). Using MD it is possible to find out the essence of phenomena, when experimentally study is difficult. For example, it concerns investigation of material properties in the nano-confinement condition, fast processes, and processes in the extreme conditions.

2D dipole system at low temperature

Nowadays, MD modeling is a rapid developing field of the computer science. Moreover, computer technology’s achievements result in using of MD modeling for a wide range of different tasks.

Stratification of particles while decreasing of the system temperature

By the use of MD simulation it is possible to observe changes of particle dynamics in case of phase transitions in the system. In both cases gas phase formation, which is in equilibrium with the liquid, is well noticed. MD methods can be also used for observation of the inverse processes.

Movement of particles

Using MD simulation, it is possible to observe structure changes at the single molecule level in case of nonequilibrium phase transition. Laning is a phenomenon which can be observed in systems where two different types of particles (A and B) are forced to move toward each other, for example, particles of opposite sign which are presented in electric field.

Straightening in strips

In the absence of laning, A particles will be randomly squeeze in their initial direction through moving in the opposite direction stream of particles B. However, under certain conditions, there is a fundamental change in the mechanism of the particles flow: particles of type A will begin to line up in long strips, analogously for the particles B. Eventually the whole system breaks down into a set of long chains of similar particles.

Membrane

Such chains are moving towards each other almost without resistance from the particles of the other type. Laning possibly occurs in colloids, plasma, and other systems, which are rather important for fundamental and applied fields of science.