Numerical calculation of free-energy barriers for entangled polymer nucleation

The Journal of Chemical Physics
Xiaoliang TangAleks Reinhardt

Abstract

The crystallization of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behavior of long polymer chains. We identify solid-like beads with a centrosymmetry local order parameter and compute the nucleation free-energy barrier at relatively high supercooling with adaptive-bias windowed umbrella sampling. Our results demonstrate that the critical nucleus sizes and the heights of free-energy barriers do not significantly depend on the molecular weight of the polymer; however, the nucleation rate decreases with the increase in molecular weight. Moreover, an analysis of the composition of the critical nucleus suggests that intra-molecular growth of the nucleated cluster does not contribute significantly to crystallization for this system.

References

Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Jan 1, 1992·Physical Review. B, Condensed Matter·B MehligB M Forrest
Dec 12, 2001·Physical Review Letters·P Welch, M Muthukumar
Jul 23, 2004·The Journal of Chemical Physics·S Auer, D Frenkel
Sep 3, 2005·Advances in Colloid and Interface Science·E Ruckenstein, Y S Djikaev
Jan 21, 2006·The Journal of Chemical Physics·Rosalind J AllenPieter Rein ten Wolde
May 30, 2006·The Journal of Chemical Physics·Rosalind J AllenPieter Rein ten Wolde
Dec 15, 2006·The Journal of Chemical Physics·Jan WedekindReinhard Strey
Apr 14, 2007·The Journal of Chemical Physics·Jan WedekindDavid Reguera
May 16, 2007·Physical Review Letters·Joonas MerikantoHanna Vehkamäki
Sep 25, 2007·The Journal of Chemical Physics·Chantal ValerianiPieter Rein ten Wolde
Dec 3, 2008·The Journal of Chemical Physics·Michael R Shirts, John D Chodera
Apr 28, 2009·Physical Review Letters·Chuanfu Luo, Jens-Uwe Sommer
Oct 10, 2009·The Journal of Chemical Physics·Peng Yi, Gregory C Rutledge
Apr 7, 2010·Annual Review of Physical Chemistry·Alex Dickson, Aaron R Dinner
Jul 20, 2011·The Journal of Chemical Physics·Peng Yi, Gregory C Rutledge
Nov 28, 2012·The Journal of Chemical Physics·Aleks ReinhardtCarlos Vega
Sep 14, 2013·The Journal of Chemical Physics·Aleks Reinhardt, Jonathan P K Doye
Jun 1, 2014·Physical Review Letters·Chuanfu Luo, Jens-Uwe Sommer
Jun 28, 2014·Physical Review Letters·Aleks Reinhardt, Daan Frenkel
Jan 17, 2015·The Journal of Chemical Physics·William M JacobsDaan Frenkel
May 6, 2015·Proceedings of the National Academy of Sciences of the United States of America·William M JacobsDaan Frenkel
Mar 17, 2016·Annual Review of Physical Chemistry·Omar ValssonMichele Parrinello
Jan 5, 2017·The Journal of Chemical Physics·David A Nicholson, Gregory C Rutledge
Jul 2, 2018·The Journal of Chemical Physics·Kiran Iyer, Murugappan Muthukumar
Dec 24, 2018·The Journal of Chemical Physics·Alexander CumberworthDaan Frenkel
Oct 3, 2019·The Journal of Chemical Physics·Kiran IyerMurugappan Muthukumar

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.