Elucidation of mesoscopic structures of molecular systems is of considerable scientific and
technological interest for the development and optimization of advanced materials …

This study utilizes molecular dynamics (MD) simulations to investigate the uniaxial tensile
and compressive deformation behavior of the face-centered cubic (FCC) CoCrCuFeNi high …

Carbon-nanotubes (CNTs) and Nanowires (NWs), the two nanomaterials with outstanding
properties, are the materials with which their behaviour and properties have long been …

Recently, metallic glasses have received much interest owing to their valuable and unique
properties such as high corrosion resistance, high elasticity, fracture resistance, etc. In the …

In this study, molecular dynamics simulations have been used to study the influencing
factors, such as the time of each heating step, temperature, and annealing time, on the …

This paper studies the influence of factors such as heating rate, atomic number, temperature,
and annealing time on the structure and the crystallization process of NiAu alloy. Increasing …

Accurately extracting local molecular structures is essential for understanding the
mechanisms of phase and structural transitions. A promising method to characterize the …

Identifying molecular structures of water and ice helps reveal the chemical nature of liquid
and solid water. Real-space geometrical information on molecular systems can be precisely …

Clathrate hydrates are crystalline solids with guest molecules in a hydrogen-bonding
network of frozen water. Cyclopropane hydrate has a four-phase coexistence point of guest …

Determining local structures of molecular systems helps the scientific and technological
understanding of the function of materials. Molecular simulations provide microscopic …