calculation (id: 16) for Tricalcium silicate (Monoclinic crystal system) via Material Studio - Discover * INTERFACE Force Field (id:15)

calculation id: 16

added on 2016-06-24 12:42:01.059067 by ratanpoly


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description

Cell parameters of monoclinic tricalcium silicate crystal according to molecular dynamics simulation in the NPT ensemble using the PCFF type force field under standard temperature and pressure*.

*Ratan K. Mishra, Robert J. Flatt, Hendrik Heinz, “Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules” J. Phys. Chem. C 2013, 117, 10417–10432.


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results
type value unit error comment
lattice constant a 12.24 Å 0.0 PCFF, COMPASS
lattice constant b 7.04 Å 0.0 PCFF, COMPASS
lattice constant c 9.34 Å 0.0 PCFF, COMPASS
angle alpha 90.0 ° 0.0 PCFF, COMPASS
angle beta 116.18 ° 0.0 PCFF, COMPASS
angle gamma 90.0 ° 0.0 PCFF, COMPASS
density 3.154 g/cm3 0.0 PCFF, COMPASS