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Dependence of thermodynamic properties of model systems on some dissipative particle dynamics parameters
Authors:A Gama Goicochea  M Romero-Bastida  R López-Rendón
Institution:1. Centro de Investigación en Polímeros , Grupo COMEX, Marcos Achar Lobatón No. 2, Tepexpan, 55885 Acolman, Estado de México, México agama@cip.org;3. Facultad de Ciencias , Universidad Autónoma del Estado de Morelos, Avenida Universidad 1001 , Chamilpa, Cuernavaca, Morelos 62209, México;4. Departamento de Química , Universidad Autónoma Metropolitana Iztapalapa , Av. San Rafael Atlixco 186, Colonia Vicentina, 09340, México D. F., México
Abstract:The influence of systematic perturbation of input interaction parameters on thermodynamic equilibrium properties is studied employing dissipative particle dynamics (DPD) simulations. The values of both the excess pressure and the surface tension are found to be very sensitive to the values of the soft repulsion parameter between unlike DPD particles for high values of the coarse-graining level (number of water molecules per DPD particle). For the case in which a molecular surfactant is present at the interface we have determined the dependence of these properties on the values of the parameters that characterize the bonding force between polymer beads. No significant differences were found between linear and branched surfactants.
Keywords:Dissipative particle dynamics  Surface tension  Soft repulsion parameters  Molecular surfactant
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