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Journal ArticleDOI

Dynamics of conformations, hydrogen bonds and translational diffusion of poly(methacrylic acid) in aqueous solution and the concentration transition in MD simulations

01 Apr 2015-Molecular Physics (Taylor & Francis)-Vol. 113, Iss: 21, pp 3370-3382
TL;DR: In this article, the authors studied the dynamic behavior of chain conformations, hydrogen bonds and translational diffusion of aqueous poly(methacrylic acid) (PMA) solution as a function of polymer volume fraction Φp across dilute to concentrated regimes, including pure polymer amorphous state.
Abstract: The dynamic behaviour of chain conformations, hydrogen bonds and translational diffusion of aqueous poly(methacrylic acid) (PMA) solution as a function of polymer volume fraction Φp across dilute to concentrated regimes inclusive of the pure polymer amorphous state was studied by molecular dynamics simulations. The behaviour of the relaxation time (τ) of the backbone dihedral angle auto-correlation function (ACF) reveals slower relaxation at higher level of polymer concentration and the existence of a concentration-driven relaxation transition for the aqueous polymer solution which occurs in the polymer volume fraction range, specifically 54% < Φp < 82% for this system. The relaxation constant τ for backbone dihedral angle exhibits a linear variation with Φp, indicating a first-order kinetic transition. The intermittent ACF for decay of the H-bond correlation shows that H-bonds among water molecules relax faster than those of the PMA–PMA and PMA–water type. The relaxation rate of PMA–water H-bonds shows a...
Citations
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Journal ArticleDOI
TL;DR: In this article, the diffusion performance of the rejuvenator is a key factor in this kind of re-greasing, and the regeneration technology of aged asphalt in construction engineering has received much attention.
Abstract: In recent years, the regeneration technology of aged asphalt in construction engineering has received much attention. The diffusion performance of the rejuvenator is a key factor in this kind of re...

57 citations


Cites methods from "Dynamics of conformations, hydrogen..."

  • ...…rejuvenator diffusion follows this rule, the diffusion coefficient was calculated according to the Einstein relation (Allen and Tildesley 1989, Hofmann et al. 2000, Dubbeldam et al. 2005, Amirjalayer et al. 2007, Chockalingam and Natarajan 2015): where r(t) is the position vector of every atom....

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Journal ArticleDOI
TL;DR: In this article, the generation and development of interfacial adhesion properties between the asphalt binder and the aggregate surface is difficult to explain at the micro-scale through experiments, and the authors propose a method to explain it at the macro-scale.
Abstract: The generation and development of interfacial adhesion properties between the asphalt binder and the aggregate surface is difficult to explain at the microscale through experiments. In this researc...

42 citations

Journal ArticleDOI
TL;DR: In this paper, structural and dynamic properties of aqueous solution of atactic poly(acrylic) acid in dilute, semi-dilute and concentrated regimes were studied by fully atomistic molecular dynamics simulati...
Abstract: Structural and dynamic properties of aqueous solution of atactic poly(acrylic) acid (PAA) in dilute, semi-dilute and concentrated regimes were studied by fully atomistic molecular dynamics simulati...

9 citations


Cites background or methods or result from "Dynamics of conformations, hydrogen..."

  • ...fp in agreement with the observation made in previous works [16,51] that bound water content increases with fp in semidilute and concentrated regimes....

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  • ...The use of the GROMOS force field (FF) has given good results for atomistic MD simulation studies of PAA and other anionic polyelectrolytes in aqueous solutions [16,25,28,50,51]....

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  • ...of such polymers [24,28,50,57] and multi-chain solutions [16,25,51] of polycarboxylate type of polyelectrolytes in...

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  • ...was subjected to potential-energy minimisation using the Steepest-Descent method [50,51,57]....

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  • ...In our previous studies reported for multiple chain systems, simulations were performed on samples having different initial conformations of anionic polyelectrolytes PMA and PEA but it was found that the results remain unchanged and that they do not improved the statistical accuracy of the properties [16,25,51]....

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Journal ArticleDOI
TL;DR: The detailed atomistic molecular dynamics simulations studies of multiple chain anionic polyelectrolyte poly(methacrylic acid) PMA was carried out to investigate the effect of monovalent salt ie NaCl on the transport properties such as self-diffusion coefficient of PMA, salt-ions and water molecules in dilute aqueous solutions as mentioned in this paper.

7 citations

Journal ArticleDOI
TL;DR: The radius of gyration and the solvent accessible surface area are both affected by temperature and carbon chain length, but their variation trends are different, and it could explain the abnormal variation trends of the radial distribution functions and the average coordination number.
Abstract: Over wide temperature and pressure ranges, the molecular dynamics simulation is performed to study the mass transfer of six n-alkanes from n-C5H12 to n-C10H22 in CO2 at infinite dilution by calculating the diffusion coefficients, which have not yet been measured by experiment. Meanwhile, the structural properties of these systems are explored. It is found that under different temperature and pressure conditions, the variation trends of the radial distribution functions of n-alkanes are quite different, while the variation trends of the average coordination number of n-alkanes can be divided into three types. The radius of gyration and the solvent accessible surface area are both affected by temperature and carbon chain length, but their variation trends are different, and it could explain the abnormal variation trends of the radial distribution functions and the average coordination number.

6 citations

References
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Journal ArticleDOI
TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
Abstract: In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints The influence of coupling time constants on dynamical variables is evaluated A leap‐frog algorithm is presented for the general case involving constraints with coupling to both a constant temperature and a constant pressure bath

25,256 citations

Journal ArticleDOI
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
Abstract: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.

24,332 citations

Journal ArticleDOI
TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.
Abstract: The previously developed particle mesh Ewald method is reformulated in terms of efficient B‐spline interpolation of the structure factors This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1 Furthermore, efficient calculation of the virial tensor follows Use of B‐splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N) For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 A or less

17,897 citations

Journal ArticleDOI
TL;DR: Although the derivation of the algorithm is presented in terms of matrices, no matrix matrix multiplications are needed and only the nonzero matrix elements have to be stored, making the method useful for very large molecules.
Abstract: In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of the constraints, thereby eliminating drift. Although the derivation of the algorithm is presented in terms of matrices, no matrix matrix multiplications are needed and only the nonzero matrix elements have to be stored, making the method useful for very large molecules. At the same accuracy, the LINCS algorithm is three to four times faster than the SHAKE algorithm. Parallelization of the algorithm is straightforward. (C) 1997 John Wiley & Sons, Inc.

12,699 citations

Book
01 Jan 1986
TL;DR: In this article, the viscoelasticity of polymeric liquids was studied in the context of rigid rod-like polymers and concentrated solutions of rigid rods like polymers.
Abstract: Introduction Static properties of polymers Brownian motion Dynamics of flexible polymers in dilute solution Many chain systems Dynamics of a polymer in a fixed network Molecular theory for the viscoelasticity of polymeric liquids Dilute solutions of rigid rodlike polymers Semidilute solutions of rigid rodlike polymers Concentrated solutions of rigid rodlike polymers Index.

10,225 citations