A consistent polarizable force field for dimethyl sulfoxide (DMSO) with the TIP4P-FQ (fluctuating charge) water model was developed to explore the properties of pure DMSO liquid and the DMSO-water mixtures in this work. The DMSO-water mixtures at a range of concentrations of DMSO were selected to ex
✦ LIBER ✦
An effective force field for molecular dynamics simulations of dimethyl sulfone
✍ Scribed by Hansen, Niels; Kraus, Peter; Saßmannshausen, Heiner; Timmerscheidt, Tobias; van Gunsteren, Wilfred F.
- Book ID
- 118737301
- Publisher
- Taylor and Francis Group
- Year
- 2011
- Tongue
- English
- Weight
- 350 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0026-8976
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## Abstract A force field of the triclinic framework of AlPO~4~‐34, important in methanol–hydrocarbon conversion reactions, was developed using an empirical potential function. Molecular dynamics simulation of an AlPO~4~‐34 triclinic framework segment of 1216 atoms, containing the template molecule