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Filters: Format Medium: "application/pdf" Collection: "ir_uspace" Subject: "Molecular dynamics simulations"
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| Creator | Title | Description | Subject | Date | ||
|---|---|---|---|---|---|---|
| 1 |
 | Miller, Jan D. | Anisotropic character of talc surfaces as revealed by streaming potential measurements, atomic force microscopy, molecular dynamics simulations and contact angle measurements | A study of the interfacial properties of the basal plane and the edge surfaces of talc is described in this paper. The isoelectric points measured at two different crystallographic surfaces by the streaming potential method were found to be similar and exist at about pH 3.0. In the case of the edge... | Talc; Interfacial properties; Hydration; Atomic force microscopy; Molecular dynamics simulations; Edge surface; Basal plane | 2007 |
| 2 |
 | Smith, Grant D.; Bedrov, Dmitro | Quantum-chemistry-based force field for simulations of dimethylnitramine | The molecular geometries and conformational energies of nitramide and dimethylnitramine (DMNA), determined from high-level quantum chemistry calculations, have been used in parametrization of a classical potential function suitable for simulations of DMNA. A thorough investigation of basis set size ... | Dimethylnitramine simulations; DMNA; Nitramide; Force field; Molecular dynamics simulations | 1999 |
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