Matrix-free Brownian dynamics simulation technique for semidilute polymeric solutions

Saadat, Amir; Khomami, Bamin

doi:10.1103/PhysRevE.92.033307

Title: Matrix-free Brownian dynamics simulation technique for semidilute polymeric solutions

Full Record
Other Related Research

Authors:: Saadat, Amir; Khomami, Bamin

Publication Date:: Tue Sep 29 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1222437

Resource Type:: Journal Article: Publisher's Accepted Manuscript

Journal Name:: Physical Review E

Additional Journal Information:: Journal Volume: 92; Journal Issue: 3; Journal ID: ISSN 1539-3755

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Saadat, Amir, and Khomami, Bamin. Matrix-free Brownian dynamics simulation technique for semidilute polymeric solutions.  United States: N. p., 2015. 
        Web.  doi:10.1103/PhysRevE.92.033307.

Copy to clipboard


                    Saadat, Amir, & Khomami, Bamin. Matrix-free Brownian dynamics simulation technique for semidilute polymeric solutions.  United States.  https://doi.org/10.1103/PhysRevE.92.033307

Copy to clipboard


                    Saadat, Amir, and Khomami, Bamin. 2015.  
        "Matrix-free Brownian dynamics simulation technique for semidilute polymeric solutions".  United States.  https://doi.org/10.1103/PhysRevE.92.033307.

Copy to clipboard


                    
@article{osti_1222437,

  title        = {Matrix-free Brownian dynamics simulation technique for semidilute polymeric solutions},

  author       = {Saadat, Amir and Khomami, Bamin},

  abstractNote = {},

  doi          = {10.1103/PhysRevE.92.033307},

  url          = {https://www.osti.gov/biblio/1222437},
  journal      = {Physical Review E},

  issn         = {1539-3755},

  number       = 3,

  volume       = 92,

  place        = {United States},

  year         = {Tue Sep 29 00:00:00 EDT 2015},

  month        = {Tue Sep 29 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record at https://doi.org/10.1103/PhysRevE.92.033307

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 20 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions

Journal Article Carrillo, Jan-Michael; Wang, Yangyang; Kumar, Rajeev; ... - European Physical Journal. E, Soft Matter (print)

In this study, we present results from explicit-solvent coarse-grained molecular dynamics (MD) simulations of fully charged, salt-free, and unentangled polyelectrolytes in semidilute solutions. The inclusion of a polar solvent in the model allows for a more physical representation of these solutions at concentrations, where the assumptions of a continuum dielectric medium and screened hydrodynamics break down. The collective dynamic structure factor of polyelectrolytes, S(q, t), showed that at q > q*, where q* = 2π/ξ is the polyelectrolyte peak in the structure factor S(q) and ξ is the correlation length, the relaxation time obtained from fits to stretched exponential wasmore »« less
https://doi.org/10.1140/epje/s10189-023-00342-2
Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties

Journal Article Mereghetti, Paolo; Gabdoulline, Razif; Wade, Rebecca - Biophysical Journal, 99(11):3782-3791

The study of solutions of biomacromolecules provides an important basis for understanding the behavior of many fundamental cellular processes, such as protein folding, self-assembly, biochemical reactions, and signal transduction. Here, we describe a Brownian dynamics simulation procedure and its validation for the study of the dynamic and structural properties of protein solutions. In the model used, the proteins are treated as atomically detailed rigid bodies moving in a continuum solvent. The protein-protein interaction forces are described by the sum of electrostatic interaction, electrostatic desolvation, nonpolar desolvation, and soft-core repulsion terms. The linearized Poisson-Boltzmann equation is solved to compute electrostatic terms.more »« less
https://doi.org/10.1016/j.bpj.2010.10.035
Atomic detail brownian dynamics simulations of concentrated protein solutions with a mean field treatment of hydrodynamic interactions.

Journal Article Mereghetti, Paolo; Wade, Rebecca - Journal of Physical Chemistry B, 116(29):8523-8533

High macromolecular concentrations are a distinguishing feature of living organisms. Understanding how the high concentration of solutes affects the dynamic properties of biological macromolecules is fundamental for the comprehension of biological processes in living systems. In this paper, we describe the implementation of mean field models of translational and rotational hydrodynamic interactions into an atomically detailed many-protein brownian dynamics simulation method. Concentrated solutions (30-40% volume fraction) of myoglobin, hemoglobin A, and sickle cell hemoglobin S were simulated, and static structure factors, oligomer formation, and translational and rotational self-diffusion coefficients were computed. Good agreement of computed properties with available experimental datamore »« less
https://doi.org/10.1021/jp212532h
Dynamic light scattering in semidilute solutions of nonionic surfactants. Entanglement of elongated micelles

Journal Article Kato, T; Anzai, S; Seimiya, T - J. Phys. Chem.; (United States)

Dynamic light scattering (DLS) has been observed for D/sub 2/O solutions of penta(oxyethylene glycol) n-dodecyl ether (C/sub 12/E/sub 5/) in the range 3-160 kg m/sup -3/ and 5-25 /sup 0/C. The mutual diffusion coefficient (D) obtained by DLS measurements takes a minimum which is shifted to lower concentrations when the temperature is increased. The log D-log c (c is concentration) plot becomes linear in the semidilute region, and the slope of the plot is close to the theoretical value for entangled polymers in good solvent. Self-diffusion coefficients of C/sub 12/E/sub 5/ in the lower concentration range have also been measuredmore »« less
https://doi.org/10.1021/j100302a005
Polymer dynamics in semidilute solution during electrospinning: A simple model and experimental observations

Journal Article Greenfeld, Israel; Arinstein, Arkadii; Fezzaa, Kamel; ... - Physical Review E
Cited by 60
https://doi.org/10.1103/PhysRevE.84.041806

Similar Records