Atomistic molecular dynamics simulation of benzene as a solute in a columnar discotic liquid crystal

Article Abstract:

A molecular dynamics simulation study on a binary liquid-crystalline mixture, where the solvent is the typical discogen hexakis-pentyloxy-triphenylene in its columnar state, while benzene is the solute, is reported. The structural and dynamic properties of benzene in this unusual environment are given importance and the results are compared with available experiments on the same or similar systems and with the computer simulation data on neat liquid benzene.

Petrochemical Manufacturing, Benzene, Optical properties, Chemical properties

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Structure of aqueous glucose solutions as determined by neutron diffraction with isotopic substitution experiments and molecular dynamics calculations

Article Abstract:

Neutron diffraction with isotopic substitution (NDIS) experiments and molecular dynamics (MD) simulations are used to examine the structuring of solvent around D-glucose in aqueous solution. From the comparison of the MD and NDIS data, it was found that, while the modeling generally does a satisfactory job in reproducing the experimental data, the force fields might produce sugar rings that are too rigid.

Neutrons, Neutron diffraction

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