Over the past years, two-dimensional materials such as graphene, phosphorene, silicene, and boron-nitride have attracted the attention of many researchers. After the successful synthesis of graphene, due to its many new applications, researches began to produce nanosheets from other elements, and among these elements, boron was one of the options. In the periodic table of elements, boron is ahe...

Granular molecular crystals show a large variation in the orientation, length, shape, and cohesive interactions of interfaces when embedded polymer matrix. But determination associated excess free energy is not straightforward, especially due to entropic contribution which negligible for compounds. The surface (SFE) also important predict crystal shapes growth or prove crucial insights into mes...

The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to those of an ab initio method, the Car–Parrinello molecular dynamics. This comparative study allows to check the accuracy of the model potential that underli...

Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, nonpolarizable, and of united-atom type. They were developed in preceding work using experimental vapor-liquid equilibrium data only. Self- and Maxwell-Stefan diffusion coefficients as well as the shear viscosity of methanol, ethanol, and their bin...

The aim of this Tutorial is to help new researchers understand how perform molecular dynamics (MD) simulations the shock response materials and provide a brief discussion MD can important insights into issues in physics crystalline amorphous materials. Two distinct approaches for generating waves are reviewed. Non-equilibrium generate front, usually moving along one axis sample, with processes ...

Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The required simulation time to achieve the equilibrium state is reduced compared with conventional equilibration methods. The polymers move on a wide range phase space due to large-scale fluctuation generated by the elasti...

Biophysical properties of the tear film lipid layer are studied at the molecular level employing coarse grain molecular dynamics (MD) simulations with a realistic model of the human tear film. In this model, polar lipids are chosen to reflect the current knowledge on the lipidome of the tear film whereas typical Meibomian-origin lipids are included in the thick non-polar lipids subphase. Simula...