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Tacticity effects on conformational structure and hydration of poly-(methacrylic acid) in aqueous solutions-a molecular dynamics simulation study
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In this article, the influence of tacticity on chain dimensions, backbone and side-group conformational states and relaxation dynamics, intermolecular hydrogen bonding and its relaxation dynamics was investigated for 30 repeat unit poly(methacrylic acid) (PMA) as a function of the degree-of-neutralisation, f (i.e. charge density) [0, ǫa-PMA>ǫ s-PAMA].Abstract:
The influence of tacticity on chain dimensions, backbone and side-group conformational states and relaxation dynamics, intermolecular hydrogen bonding and its relaxation dynamics was investigated for 30 repeat unit poly(methacrylic acid) (PMA) as a function of the degree-of-neutralisation, f (i.e. charge density) [0 a-PMA > s-PMA. At high charge density, a higher probability of trans state is obtained at meso dyads as compared to racemic dyads and the side group in i-PMA relative to ot...read more
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Atomistic Molecular Dynamic Simulation of Dilute Poly(acrylic acid) Solution: Effects of Simulation Size Sensitivity and Ionic Strength
TL;DR: In this article, the authors investigated the microscopic conformation behaviors of poly(acrylic acid) (PAA) with different chain sizes, tacticities, and sodium chloride concentrations.
Journal ArticleDOI
Tacticity Effect on the Conformational Properties of Polypropylene and Poly(ethylene–propylene) Copolymers
Panagiotis-Nikolaos Tzounis,Dora V. Argyropoulou,Stefanos D. Anogiannakis,Doros N. Theodorou +3 more
TL;DR: In this article, the most important features of stereoregular polymers, with significant impact on morphology and on a variety of properties such as conformational, thermal, rheological, mechani
Journal ArticleDOI
Protonation-dependent adsorption of polyarginine onto silver nanoparticles
TL;DR: Results suggest that reversible acid–base switching between the arginine protonation states is able to drive the rearrangement of the polyarginine coating around AgNPs, which could be important for a rational design of “intelligent” multifunctional core–shell nanosystems.
Journal ArticleDOI
Structure and dynamics of atactic Na+-poly(acrylic) acid (PAA) polyelectrolyte in aqueous solution in dilute, semi-dilute and concentrated regimes
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...
Journal ArticleDOI
Salt ions induced transport properties of poly(methacrylic acid) PMA in aqueous solutions studied by molecular dynamics simulations
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.
References
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Resolving the hydrogen bond dynamics conundrum
TL;DR: In this article, the authors used molecular dynamics simulation to calculate different probability densities that govern the time evolution of the formation and rupture of hydrogen bonds, and provided analytical connections between these functions.
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The nature of flexible linear polyelectrolytes in salt free solution: A molecular dynamics study
Mark J. Stevens,Kurt Kremer +1 more
TL;DR: In this article, the authors present results of molecular dynamics simulations of linear polyelectrolytes in solution and reveal a new picture of the chain structure based on calculations of the structure factor, persistence length, end-to-end distance, etc.
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Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations
TL;DR: This study investigates how six well-established thermostat algorithms applied with different coupling strengths and to different degrees of freedom affect the dynamics of various molecular systems.
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Theory and simulations of charged polymers: From solution properties to polymeric nanomaterials
TL;DR: In this article, the authors survey the recent progress made in understanding properties of the solutions of charged polymers, including swelling of polyelectrolyte gels, conformational transformations of charged dendrimers, complexation between charged macromolecules, adsorption of charge polymers at surfaces and interfaces, and multilayer assembly in ionic systems.
Journal ArticleDOI
Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations
TL;DR: In this article, the authors present results of the molecular dynamics simulations of salt solutions of polyelectrolyte chains with number of monomers N = 300, and show that the chain size decreases with increasing the salt concentration as R ∝ I−1/5.