In this study, a multi-grid sampling multi-scale (MGSMS) method is proposed by coupling with finite element (FEM), extended (XFEM) and molecular dynamics (MD) methods. Crack studied comprehensively from microscopic initiations to macroscopic propagation MGSMS method. order establish the relationship between model, FEM used transmit displacement boundary conditions atomic model XFEM feedback cra...

Molecular dynamics (MD) simulations provide a physics-based approach to understanding protein structure and dynamics. Here, we used this intriguing tool validate the experimental structural model of Hyp-1, pathogenesis-related class 10 (PR-10) from medicinal herb Hypericum perforatum, with potential application in various pharmaceutical therapies. A nanosecond MD simulation using all-atom optim...

Phospholipid bilayers have been intensively studied by molecular dynamics (MD) simulation in recent years. The properties of bilayer edges are important in determining the structure and stability of pores formed in vesicles and biomembranes. In this work, we use molecular dynamics simulation to investigate the structure, dynamics, and line tension of the edges of bilayer ribbons composed of pur...

In Hard Disk Drives (HDD), it is necessary to decrease the Flying Height (FH) between the head and the disk (currently, FH is around 3-5 nm) so as to increase recording densities. Retaining the solid lubricant has become a difficult proposition owing to intermittent contact between the surfaces. ZTMD and Z are used as solid lubricant to lubricate these interfaces. In this paper, the behavior of...

The most commonly used method for the production of thin films is based on deposition of atoms or molecules onto a solid surface. One of the suitable method is to produce high quality metallic, semiconductor and organic thin film is Ionized cluster beam deposition (ICBD), which are used in electronic, robotic, optical, optoelectronic devices. Many important factors such as cluster size, cluster...

In Hard Disk Drives (HDD), it is necessary to decrease the Flying Height (FH) between the head and the disk (currently, FH is around 3-5 nm) so as to increase recording densities. Retaining the solid lubricant has become a difficult proposition owing to intermittent contact between the surfaces. ZTMD and Z are used as solid lubricant to lubricate these interfaces. In this paper, the behavior of...

In this poster presentation, we will show our development of a particle-level simulation system targeted for analyses of biochemical reactions. Rate equations and molecular dynamics (MD) simulations are now widely used in the field of biochemistry and molecular biology. These two simulation techniques have also greatly contributed to application fields such as modeling of pathways and designing...

molecular dynamic simulation is a powerful method that monitors all variations in the atomic level in explicit solvent. by this method we can calculate many chemical and biochemical properties of large scale biological systems. in this work all-atom molecular dynamics simulation of polyalanine (pa) was investigated in the presence of 0.224, 0.448, 0.673, 0.897 and 1.122 m of guanidinium chlorid...

The density and molar heat capacity at constant pressure of silicon have been determined with use of molecular dynamics (MD) simulation. The interaction between silicon atoms was expressed by the Sttilinger-Weber potential and MD calculation was conducted on crystalline, liquid and amorphous states of silicon at temperatures between 100 and 3000 K. The density and heat capacity obtained are sho...