Nonequilibrium statistics of flexible macromolecules in dilute solutions. II. Macromolecular extension and comparison with nonequilibrium Brownian dynamics
Journal Article
·
· J. Chem. Phys.; (United States)
We derive an exact nonequilibrium expression for the probability density of the scalar extension of an arbitrary section of a Rouse chain in dilute solution. We use this new result to assess the accuracy of a new non-equilibrium Brownian dynamics (NEBD) computer simulation method for macromolecular fluids. The NEBD method allows the examination of systems which, because of their complexity, are intractable to analytical methods. Comparison of simulation results for Rouse chains in shear flow with analytical results for the distribution of the end-to-end distance and the distribution of individual chain segment extensions shows that NEBD does indeed produce reliable results.
- Research Organization:
- Avery International Research Center, Pasadena, California 91107
- OSTI ID:
- 6815046
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 86:5; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Non-Equilibrium Brownian Dynamics simulation of macromolecules in steady shear flow
Transport coefficients of ions in electrolyte solutions by Brownian dynamics
Force-extension curves for broken-rod macromolecules: Dramatic effects of different probing methods for two and three rods
Conference
·
Mon Dec 31 23:00:00 EST 1984
·
OSTI ID:6157138
Transport coefficients of ions in electrolyte solutions by Brownian dynamics
Thesis/Dissertation
·
Tue Dec 31 23:00:00 EST 1991
·
OSTI ID:7075369
Force-extension curves for broken-rod macromolecules: Dramatic effects of different probing methods for two and three rods
Journal Article
·
Tue Apr 28 00:00:00 EDT 2015
· Journal of Chemical Physics
·
OSTI ID:22415725