In the first part, concentration dependence of ethene diffusion in the lattice of H[Al]ZSM-5 has been studied by molecule dynamics (MD) simulation and the application of MD studies on molecular diffusion in zeolites was reviewed.
The water behavior on (001) and (100) crystal faces of hydroxyapatite (HAP) were studied using molecular dynamics (MD) simulations.
Studies on synthesis and molecular dynamics simulation of dendrimers containing amino acids and peptides
Through investigating the diamond-silicon grinding system, the grinding mechanism, including chip removal and subsurface damage, is discussed with the aid of the molecular dynamics (MD) approach and grinding experiments.
Thermodynamic properties of noble metal clusters: molecular dynamics simulation
The thermodynamics properties of noble metal clusters AuN, AgN, CuN, and PtN (N = 80, 106, 140, 180, 216, 256, 312, 360, 408, 500, 628, 736, and 864) are simulated by micro-canonical molecular dynamics simulation technique.
Molecule dynamics and combined QM/MM study on one-carbon unit transfer reaction catalyzed by GAR transformylase
Potential future applications of this single-molecule dynamics mode of AFM to analyses of various biochemical processes involving DNA are discussed.
The interaction with other biosystems, as deduced from the protein molecule dynamics, is discussed.
The directed and elliptic flows for different light particles and fragments in collisions of 40Ca + 40Ca and 112Sn + 112Sn at energies from 30MeV/nucleon to 100MeV/nucleon were studied in the isospin-dependent quantum molecule dynamics model (IQMD).
A two-dimensional model for collisional energy transfer in bimolecular ion-molecule dynamics: M++(H2; D2; or HD)→(MH++H; MD++D;