TY - JOUR
T1 - OCTP
T2 - A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS
AU - Jamali, Seyed Hossein
AU - Wolff, Ludger
AU - Becker, Tim M.
AU - De Groen, Mariëtte
AU - Ramdin, Mahinder
AU - Hartkamp, Remco
AU - Bardow, André
AU - Vlugt, Thijs J.H.
AU - Moultos, Othonas A.
PY - 2019
Y1 - 2019
N2 - We present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell-Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single simulation. OCTP is the first implementation in LAMMPS that uses the Einstein relations combined with the order-n algorithm for the efficient sampling of dynamic variables. OCTP has low computational requirements and is easy to use because it follows the native input file format of LAMMPS. A tool for calculating the radial distribution function (RDF) of the fluid beyond the cutoff radius, while taking into account the system size effects, is also part of the new plugin. The RDFs computed from OCTP are needed to obtain the thermodynamic factor, which relates Maxwell-Stefan and Fick diffusivities. To demonstrate the efficiency of the new plugin, the transport properties of an equimolar mixture of water-methanol were computed at 298 K and 1 bar.
AB - We present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell-Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single simulation. OCTP is the first implementation in LAMMPS that uses the Einstein relations combined with the order-n algorithm for the efficient sampling of dynamic variables. OCTP has low computational requirements and is easy to use because it follows the native input file format of LAMMPS. A tool for calculating the radial distribution function (RDF) of the fluid beyond the cutoff radius, while taking into account the system size effects, is also part of the new plugin. The RDFs computed from OCTP are needed to obtain the thermodynamic factor, which relates Maxwell-Stefan and Fick diffusivities. To demonstrate the efficiency of the new plugin, the transport properties of an equimolar mixture of water-methanol were computed at 298 K and 1 bar.
UR - http://www.scopus.com/inward/record.url?scp=85064594963&partnerID=8YFLogxK
U2 - 10.1021/acs.jcim.8b00939
DO - 10.1021/acs.jcim.8b00939
M3 - Article
AN - SCOPUS:85064594963
SN - 1549-9596
VL - 59
SP - 1290
EP - 1294
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 4
ER -