Simulation of a confined polymer in solution using the dissipative particle dynamics method

• Published in: International journal of thermophysics Vol. 15; no. 6; pp. 1093 - 1101
• Main Authors: KONG, Y, MANKE, C. W, MADDEN, W. G, SCHLIJPER, A. G
• Format: Conference Proceeding Journal Article
• Language: English
• Published: New York, NY Springer 01.11.1994
• Subjects: Applied sciences; Brownian movement; Computer simulation; Exact sciences and technology; Hydrodynamics; Molecular dynamics; Organic polymers; Particles (particulate matter); Physicochemistry of polymers; Properties and characterization; Rheology; Solution and gel properties; Solutions; Solvents; Surfaces; Chemical solution; Simulation; Molecular dynamics method; Theoretical study; Polymer; Radius of gyration; Molecular relaxation; Confined space; Parallel plate
• ISSN: 0195-928X; 1572-9567
• DOI: 10.1007/bf01458818

The dynamics of a bead-and-spring polymer chain suspended in a sea of solvent particles are examined by dissipative particle dynamics (DPD) simulations. The solvent is treated as a structured medium, comprised of particles subject to both solvent-solvent and solvent-polymer interactions and to stochastic Brownian forces. Thus hydrodynamic interactions among the beads of the polymer evolve naturally from the dynamics of the solvent particles. DPD simulations are about two orders of magnitude faster than comparable molecular dynamics simulations. Here we report the results of an investigation into the effects of confining the dissolved polymer chain between two closely spaced parallel walls. Confinement changes the polymer configuration statistics and produces markedly different relaxation times for chain motion parallel and perpendicular to the surface. This effect may be partly responsible for the gap width-dependent rheological properties observed in nanoscale rheometry.