TITLE

A multiscale approach to model hydrogen bonding: The case of polyamide

AUTHOR(S)
Gowers, Richard J.; Carbone, Paola
PUB. DATE
June 2015
SOURCE
Journal of Chemical Physics;2015, Vol. 142 Issue 22, p1
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We present a simple multiscale model for polymer chains in which it is possible to selectively remove degrees of freedom. The model integrates all-atom and coarse-grained potentials in a simple and systematic way and allows a fast sampling of the complex conformational energy surface typical of polymers whilst maintaining a realistic description of selected atomistic interactions. In particular, we show that it is possible to simultaneously reproduce the structure of highly directional non-bonded interactions such as hydrogen bonds and efficiently explore the large number of conformations accessible to the polymer chain. We apply the method to a melt of polyamide removing from the model only the degrees of freedom associated to the aliphatic segments and keeping at atomistic resolution the amide groups involved in the formation of the hydrogen bonds. The results show that the multiscale model produces structural properties that are comparable with the fully atomistic model despite being five times faster to simulate.
ACCESSION #
103270151

 

Related Articles

  • Landau potential of a KDP crystal in the cluster approximation of the pseudospin model. Abalmassov, V.; Yurkov, A. // Physics of the Solid State;May2012, Vol. 54 Issue 5, p984 

    A relation between the microscopic and phenomenological descriptions of the ferroelectric phase transition in a KDP crystal has been considered. The microscopic description has used the pseudospin model in the cluster approximation taking into account tunneling of a proton on a hydrogen bond and...

  • A coarse-grained model for DNA-functionalized spherical colloids, revisited: Effective pair potential from parallel replica simulations. Theodorakis, Panagiotis E.; Dellago, Christoph; Kahl, Gerhard // Journal of Chemical Physics;1/14/2013, Vol. 138 Issue 2, p025101 

    We discuss a coarse-grained model recently proposed by Starr and Sciortino [J. Phys.: Condens. Matter 18, L347 (2006)] for spherical particles functionalized with short single DNA strands. The model incorporates two key aspects of DNA hybridization, i.e., the specificity of binding between DNA...

  • Patterns in hydrogen bonding via electrostatic potential topography. Gadre, Shridhar R.; Bhadane, Pravin K. // Journal of Chemical Physics;10/8/1997, Vol. 107 Issue 14, p5625 

    Examines patterns in hydrogen bonding via electrostatic potential topography. Relationship between H-bond length and the position of most negative molecular electrostatic potential of a molecule; Prediction of the structure of weakly bonded dimers.

  • HIDDEN-SECTOR CORRECTION TO COULOMB POTENTIAL THROUGH THE PHOTONIC PORTAL. KRÓLIKOWSKI, WOJCIECH // Acta Physica Polonica B;Jun2011, Vol. 42 Issue 6, p1261 

    We show that in the model of hidden sector of the Universe, interacting with the Standard-Model sector through the photonic portal, the Standard-Model Coulomb potential gets a tiny hidden-sector additive correction that might turn out to be either exciting or fatal for the verification of this...

  • The effective colloid interaction in the Asakura-Oosawa model. Assessment of non-pairwise terms from the virial expansion. Santos, Andrés; de Haro, Mariano López; Fiumara, Giacomo; Saija, Franz // Journal of Chemical Physics;2015, Vol. 142 Issue 22, p1 

    The relevance of neglecting three- and four-body interactions in the coarse-grained version of the Asakura-Oosawa model is examined. A mapping between the first few virial coefficients of the binary nonadditive hard-sphere mixture representative of this model and those arising from the...

  • Classic finite elements for simulation of piezoelectric smart structures. Rahmoune, M.; Osmont, D. // Mechanika;2010, Vol. 86 Issue 6, p50 

    No abstract available.

  • Angle-resolved effective potentials for disk-shaped molecules. Heinemann, Thomas; Palczynski, Karol; Dzubiella, Joachim; Klapp, Sabine H. L. // Journal of Chemical Physics;12/7/2014, Vol. 141 Issue 21, p1 

    We present an approach for calculating coarse-grained angle-resolved effective pair potentials for uniaxial molecules. For integrating out the intramolecular degrees of freedom we apply umbrella sampling and steered dynamics techniques in atomistically-resolved molecular dynamics (MD) computer...

  • THE MATHEMATICAL MODEL FOR ANISOTROPIC MATERIAL WITH AUXETIC PROPERTIES. Erofeev, V. I.; Igumnov, L. A.; Pavlov, I. S. // Materials Physics & Mechanics;2015, Vol. 23 Issue 1, p5 

    A two-dimensional model representing a square lattice of round particles is proposed for description of auxetic properties of an anisotropic crystalline material with cubic symmetry. It is assumed that each particle has two translational and one rotational degrees of freedom. Differential...

  • Dynamics of the order parameter and the potential of the hydrogen bond in a ferroelectric DKDP crystal. Abalmassov, V.; Pugachev, A.; Surovtsev, N. // Journal of Experimental & Theoretical Physics;Feb2013, Vol. 116 Issue 2, p280 

    Within a pseudospin model of a KDPO crystal, the relaxation time of the average pseudospin (the order parameter) in the mean-field approximation depends on the activation energy of the jump of a deuteron between the minima of the hydrogen bond potential, the average equilibrium value of the...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics