PolyHub Reprint Library: Coarse-Grained and Multiscale Simulation
- *Projection of atomistic simulation data for the dynamics of entangled polymers onto the tube theory: Calculation of the segment survival probability function and comparison with modern tube model, P.S. Stephanou, C. Baig, and V.G. Mavrantzas, Soft Matter, 7, 380-395 (2011).
- *Quantitative analysis on the validity of a coarse-grained model for nonequilibrium polymeric liquids under flow, C. Baig and V.A. Harmandaris, Macromolecules, 43, 3156-3160 (2010).
- Dynamics of polystyrene melts through hierarchical multiscale simulation, V.A. Harmandaris and K. Kremer, Macromolecules, 42, 791-802 (2009).
- Phase Behavior and Formation Dynamics of Helically Wound Networks: Generalized Janus Chain Model: Y. Ding and M. Kroger, Macromolecules, 42, 576-579 (2009).
- Structural properties of atactic polystyrene of different thermal history obtained from a multiscale simulaiton, T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, K. Kremer, M.A.J. Michels, Macromolecules, 42, 384-391 (2009).
- Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts: P. Ilg, H.C. Öttinger, and M. Kroger, Phys. Rev. E, 79, 011802 (2009).
- Formation of double helical and filamentous structures in models of physical and chemical gels: M. Kroger, O. Peleg, Y. Ding, Y. Rabin, Soft Matter, 4, 18-28 (2008).
- Universal Scaling, Entanglements, and Knots of Model Chain Molecules: K. Foteinopoulou, N.C. Karayiannis, M. Laso, M. Kroger, and M.L. Mansfield, Phys. Rev. Lett., 101, 265702 (2008).
- Exact Linear Hydrodynamics from the Boltzmann Equation: I.V. Karlin, M. Colangeli, and M. Kroger, Phys. Rev. Lett., 100, 214503 (2008).
- Nonaffine Deformation of Inherent Structure as a Static Signature of Cooperativity in Supercooled Liquids: E. Del Gado, P. Ilg, M. Kroger, and H.C. Öttinger, Phys. Rev. Lett., 101, 095501 (2008).
- Coarse-grained modeling of macromolecular solutions using a configuration-based approach, V.Venkataramani, R. Sureshkumar, and B. Khomami, J. Rheol., 52, 1143-1177 (2008).
- Primitive Path Networks Generated by Annealing and Geometrical Methods: Insights into Differences: S. Shanbhag and M. Kroger, Macromolecules, 40, 2897-2903 (2007).
- Ethylbenzene diffusion in polystyrene: united atom atomistic/coarse grained simulations and experiments, V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt, K. Kremer, B.A. Mann, R. Voelkel, H. Weiss, and C.C. Liew, Macromolecules, 40, 7026-7035 (2007).
- Comparison between coarse-graining models for polymer systems: two mapping schemes for polystyrene, V.A. Harmandaris, D. Reith, N.F.A. van der Vegt, and K. Kremer, Maromol. Chem. Phys., 208, 2109-2120 (2007).
- An efficient algorithm for multiscale flow simulation of dilute polymeric solutions using bead-spring chains, A.P. Koppol, R. Sureshkumar, and B. Khomami, J. Non-Newtonian Fluid Mech., 141, 180-192 (2007).
- Effect of confinement on dynamics and rheology of dilute DNA solutions. I. Entropic spring force under confinement and a numerical algorithm, N.J. Woo, E.S.G. Shaqfeh, and B. Khomami, J. Rheol., 48, 281-298 (2004).
- Effect of confinement on dynamics and rheology of dilute deoxyribose nucleic acid solutions. II. Effective rheology and single chain dynamics, N.J. Woo, E.S.G. Shaqfeh, and B. Khomami, J. Rheol., 48, 299-318 (2004).
- Simple models for complex nonequilibrium fluids: M. Kroger, Phys. Rep., 390, 453-551 (2004).
- Adaptive configuration fields: a new multiscale simulation technique for reptation-based models with stochastic strain measures and local variations of life span distribution, P.G. Gigras and B. Khomami, J. Non-Newtonian Fluid Mech., 108, 99-122 (2002).
- Brownian dynamics simulations of bead-rod and bead-spring chains: numerical algorithms and coarse-graining issues, M. Somasi, B. Khomami, N.J. Woo, J.S. Hur, and E.S.G.Shaqfeh, J. Non-Newtonian Fluid Mech., 108, 227-255 (2002).
- Variance reduced Brownian simulation of a bead-spring chain under steady shear flow considering hydrodynamic interaction effects: M. Kroger, A. Alba-Perez, M. Laso, and H.C. Öttinger, J. Chem. Phys., 113, 4767 (2000).
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