Reactive molecular dynamics simulations of switching processes of azobenzene-based monolayer on surface.

Wettability of boron monolayer using molecular dynamics simulation method

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...

Photochemical-controlled switching based on azobenzene monolayer modified silicon (111) surface.

Azobenzene-containing compounds were covalently attached onto Si(111) surfaces via Si-O linkages using a two-step procedure. The modified Si(111) surfaces were characterized by X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared (FT-IR) spectroscopy measurements. The monolayer surface showed preferably chemical stability. Switchable photoisomerizability of azobenzene molecules...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Self-Assembled Monolayers of Azobenzene-Incorporated Alkanethiol on Silver

In the past decade, self-assembled monolayers (SAMs) have received a great deal of attention for their fundamental importance in understanding interfacial properties as well as for their potential applications in molecular technologies. SAMs have been used in the design of various interfaces for chemical sensors, nonlinear optical materials, optical switches, and high density memory devices. Th...

Mechanical Characteristics and Failure Mechanism of Nano-Single Crystal Aluminum Based on Molecular Dynamics Simulations: Strain Rate and Temperature Effects

Besides experimental methods, numerical simulations bring benefits and great opportunities to characterize and predict mechanical behaviors of materials especially at nanoscale. In this study, a nano-single crystal aluminum (Al) as a typical face centered cubic (FCC) metal was modeled based on molecular dynamics (MD) method and by applying tensile and compressive strain loadings its mechanical ...