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  • 1
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    Communication: Theory of melt-memory in polymer crystallization (2016)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2016-07-21
    Description: Details of crystallization processes of a polymer at the crystallization temperature T c from its melt kept initially at the melt temperature T m depend profoundly on the nature of the initial melt state and often are accompanied by memory effects. This phenomenon is in contrast to small molecular systems where the supercooling ( T m 0 − T c ), with T m 0 being the equilibrium melting temperature, and not ( T m − T c ), determines the nature of crystallization. In addressing this five-decade old puzzle of melt-memory in polymer crystallization, we present a theory to describe melt-memory effects, by invoking an intermediate inhomogeneous melt state in the pathway between the melt and crystalline states. Using newly introduced dissolution temperature T 1 0 for the inhomogeneous melt state and the transition temperature T t 0 for the transition between the inhomogeneous melt and crystalline states, analytical formulas are derived for the nucleation rate as a function of the melt temperature. The theory is general to address different kinds of melt-memory effects depending on whether T m is higher or lower than T m 0 . The derived results are in qualitative agreement with known experimental data, while making predictions for further experiments on melt-memory.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 2
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    Simulation of self-assembly of polyzwitterions into vesicles (2016)
    American Institute of Physics (AIP)
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    Publication Date: 2016-08-20
    Description: Using the Langevin dynamics method and a coarse-grained model, we have studied the formation of vesicles by hydrophobic polymers consisting of periodically placed zwitterion side groups in dilute salt-free aqueous solutions. The zwitterions, being permanent charge dipoles, provide long-range electrostatic correlations which are interfered by the conformational entropy of the polymer. Our simulations are geared towards gaining conceptual understanding in these correlated dipolar systems, where theoretical calculations are at present formidable. A competition between hydrophobic interactions and dipole-dipole interactions leads to a series of self-assembled structures. As the spacing d between the successive zwitterion side groups decreases, single chains undergo globule → disk → worm-like structures. We have calculated the Flory-Huggins χ parameter for these systems in terms of d and monitored the radius of gyration, hydrodynamic radius, spatial correlations among hydrophobic and dipole monomers, and dipole-dipole orientational correlation functions. During the subsequent stages of self-assembly, these structures lead to larger globules and vesicles as d is decreased up to a threshold value, below which no large scale morphology forms. The vesicles form via a polynucleation mechanism whereby disk-like structures form first, followed by their subsequent merger.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 3
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    Ratchet rectification effect on the translocation of a flexible polyelectrolyte chain (2016)
    American Institute of Physics (AIP)
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    Publication Date: 2016-08-25
    Description: We report a three dimensional Langevin dynamics simulation of a uniformly charged flexible polyelectrolyte chain, translocating through an asymmetric narrow channel with periodically varying cross sections under the influence of a periodic external electric field. When reflection symmetry of the channel is broken, a rectification effect is observed with a favored direction for the chain translocation. For a given volume of the channel unit and polymer length, the rectification occurs below a threshold frequency of the external periodic driving force. We have also observed that the extent of the rectification varies non-monotonically with increasing molecular weight and the strength of geometric asymmetry of the channel. Observed non-monotonicity of the rectification performance has been interpreted in terms of a competition between two effects arising from the channel asymmetry and change in conformational entropy. An analytical model is presented with predictions consistent with the simulation results.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 4
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    Modeling competitive substitution in a polyelectrolyte complex (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-11-24
    Description: We have simulated the invasion of a polyelectrolyte complex made of a polycation chain and a polyanion chain, by another longer polyanion chain, using the coarse-grained united atom model for the chains and the Langevin dynamics methodology. Our simulations reveal many intricate details of the substitution reaction in terms of conformational changes of the chains and competition between the invading chain and the chain being displaced for the common complementary chain. We show that the invading chain is required to be sufficiently longer than the chain being displaced for effecting the substitution. Yet, having the invading chain to be longer than a certain threshold value does not reduce the substitution time much further. While most of the simulations were carried out in salt-free conditions, we show that presence of salt facilitates the substitution reaction and reduces the substitution time. Analysis of our data shows that the dominant driving force for the substitution process involving polyelectrolytes lies in the release of counterions during the substitution.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 5
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    Electrophoretic mobilities of counterions and a polymer in cylindrical pores (2014)
    American Institute of Physics (AIP)
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    Publication Date: 2014-09-16
    Description: We have simulated the transport properties of a uniformly charged flexible polymer chain and its counterions confined inside cylindrical nanopores under an external electric field. The hydrodynamic interaction is treated by describing the solvent molecules explicitly with the multiparticle collision dynamics method. The chain consisting of charged monomers and the counterions interact electrostatically with themselves and with the external electric field. We find rich behavior of the counterions around the polymer under confinement in the presence of the external electric field. The mobility of the counterions is heterogeneous depending on their location relative to the polymer. The adsorption isotherm of the counterions on the polymer depends nonlinearly on the electric field. As a result, the effective charge of the polymer exhibits a sigmoidal dependence on the electric field. This in turn leads to a nascent nonlinearity in the chain stretching and electrophoretic mobility of the polymer in terms of their dependence on the electric field. The product of the electric field and the effective polymer charge is found to be the key variable to unify our simulation data for various polymer lengths. Chain extension and the electrophoretic mobility show sigmoidal dependence on the electric field, with crossovers from the linear response regime to the nonlinear regime and then to the saturation regime. The mobility of adsorbed counterions is nonmonotonic with the electric field. For weaker and moderate fields, the adsorbed counterions move with the polymer and at higher fields they move opposite to the polymer's direction. We find that the effective charge and the mobility of the polymer decrease with a decrease in the pore radius.
    Electronic ISSN: 1931-9223
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 6
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    Communication: Charge, diffusion, and mobility of proteins through nanopores (2014)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2014-08-30
    Description: Implementation of Einstein's law connecting charge, diffusion coefficient, and mobility to interpret experimental data on proteins from single molecule electrophoresis through nanopores faces serious difficulties. The protein charge and diffusion coefficient, inferred with the Einstein law, can be orders of magnitude smaller than their bare values depending on the electrolyte concentration, pore diameter, chemical nature of the pore wall, and the externally applied voltage. The main contributors to the discrepancies are the coupled dynamics of the protein and its counterion cloud, confinement effects inside the pore, and the protein-pore-surface interaction. We have addressed these ingredients by harking on classical theories of electrophoresis of macroions and hydrodynamics inside pores, and deriving new results for pore-protein interactions. Putting together various components, we present approximate analytical formulas for the effective charge, diffusion coefficient, and mobility of a protein in the context of single molecule electrophoresis experiments. For the omnipresent pore-protein interactions, nonlinear dependence of the velocity of protein on voltage sets in readily and analytical formulas for this effect are presented. The derived formulas enable the determination of the bare charge and size of a protein from the experimentally measured apparent values.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 7
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    Electrophoretic mobilities of counterions and a polymer in cylindrical pores (2014)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2014-09-16
    Description: We have simulated the transport properties of a uniformly charged flexible polymer chain and its counterions confined inside cylindrical nanopores under an external electric field. The hydrodynamic interaction is treated by describing the solvent molecules explicitly with the multiparticle collision dynamics method. The chain consisting of charged monomers and the counterions interact electrostatically with themselves and with the external electric field. We find rich behavior of the counterions around the polymer under confinement in the presence of the external electric field. The mobility of the counterions is heterogeneous depending on their location relative to the polymer. The adsorption isotherm of the counterions on the polymer depends nonlinearly on the electric field. As a result, the effective charge of the polymer exhibits a sigmoidal dependence on the electric field. This in turn leads to a nascent nonlinearity in the chain stretching and electrophoretic mobility of the polymer in terms of their dependence on the electric field. The product of the electric field and the effective polymer charge is found to be the key variable to unify our simulation data for various polymer lengths. Chain extension and the electrophoretic mobility show sigmoidal dependence on the electric field, with crossovers from the linear response regime to the nonlinear regime and then to the saturation regime. The mobility of adsorbed counterions is nonmonotonic with the electric field. For weaker and moderate fields, the adsorbed counterions move with the polymer and at higher fields they move opposite to the polymer's direction. We find that the effective charge and the mobility of the polymer decrease with a decrease in the pore radius.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 8
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    Rotational relaxation time as unifying time scale for polymer and fiber drag reduction (2016)
    American Physical Society (APS)
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    Publication Date: 2016-05-15
    Description: Author(s): A. M. P. Boelens and M. Muthukumar Using hybrid direct numerical simulation plus Langevin dynamics, a comparison is performed between polymer and fiber stress tensors in turbulent flow. The stress tensors are found to be similar, suggesting a common drag reducing mechanism in the onset regime for both flexible polymers and rigid fibe… [Phys. Rev. E 93, 052503] Published Fri May 13, 2016
    Keywords: Polymers
    Print ISSN: 1539-3755
    Electronic ISSN: 1550-2376
    Topics: Physics
    Published by American Physical Society (APS)
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  • 9
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    Stochastic resonance during a polymer translocation process (2016)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2016-04-12
    Description: We have studied the occurrence of stochastic resonance when a flexible polymer chain undergoes a single-file translocation through a nano-pore separating two spherical cavities, under a time-periodic external driving force. The translocation of the chain is controlled by a free energy barrier determined by chain length, pore length, pore-polymer interaction, and confinement inside the donor and receiver cavities. The external driving force is characterized by a frequency and amplitude. By combining the Fokker-Planck formalism for polymer translocation and a two-state model for stochastic resonance, we have derived analytical formulas for criteria for emergence of stochastic resonance during polymer translocation. We show that no stochastic resonance is possible if the free energy barrier for polymer translocation is purely entropic in nature. The polymer chain exhibits stochastic resonance only in the presence of an energy threshold in terms of polymer-pore interactions. Once stochastic resonance is feasible, the chain entropy controls the optimal synchronization conditions significantly.
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    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 10
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    Comprehensive review of geosynthetic clay liner and compacted clay liner (2017)
    Institute of Physics (IOP)
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    Publication Date: 2017-12-04
    Description: Human activity inevitably produces waste materials that must be managed. Some waste can be reused. However many wastes that cannot be used beneficially must be disposed of ensuring environmental safety. One of the common methods of disposal is landfilling. The most common problems of the landfill site are environmental degradation and groundwater contamination caused by leachate produced during the decomposition process of organic material and rainfall. Liner in a landfill is an important component which prevent leachate migration and prevent groundwater contamination. Earthen liners have been widely used to contain waste materials in landfill. Liners and covers for municipal and hazardous waste containment facilities are often constructed with the use of fine–grained, low plasticity soils. Because of low permeability geosynthetic clay liners and compacted clay liners are the main materials used in waste disposal landfills. This paper summaries the important geotechnical charact...
    Print ISSN: 1757-8981
    Electronic ISSN: 1757-899X
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Published by Institute of Physics (IOP)
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