Hetero and Homo Metal Exchange of Au(SR) and Ag(SR) Clusters with Metal-Thiolate Complexes: Ab Initio Molecular Dynamics Simulation Studies.

The hetero and homo metal exchange of Au(SR) and Ag(SR) nanoclusters with metal-thiolate (M-SR) complexes (Au(SR), Ag(SR), Cu(SR), and Cu(SR)) are studied using ab initio molecular dynamics (AIMD) simulations. The AIMD simulation results unveil that the M-SR complexes directly displace Au(SR) or Ag(SR) units on the gold or silver core surface through an "anchoring effect". The whole process of metal-exchange reactions can be divided into three steps, including the adsorption of M-SR complexes on clusters, the formation of new staple motif, and the displacement of Au(SR) or Ag(SR) units by M-SR complexes.

Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate.

Crystal growth of N hydrate in a three-phase system consisting of N hydrate, liquid water, and gaseous N was performed by molecular dynamics simulation at 260 K. Pressure influence on hydrate growth was evaluated. The kinetic properties including the growth rates and cage occupancies of the newly formed hydrate and the diffusion coefficient and concentration of N molecules in liquid phase were measured.

Visualization data on concentrating apple juice with a trinitarian crystallization suspension freeze concentrator.

This article contains visualization data on concentrating apple juice with a trinitarian suspension crystallization freeze concentrator, which integrates scraped-surface heat exchanger, suspension crystallizer and wash-column into one piece of equipment. The visualization data on ice accumulation, ice bed development and consolidation in the crystallizer/wash-column of the freeze concentrator are presented in a set of photographs in chronological order and videos attached as appendix materials. These data refer to the related research article entitled "Concentration of Apple Juice with an Intelligent Freeze Concentrator" Ding et al.