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M. G. Kiselev - One of the best experts on this subject based on the ideXlab platform.
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a flexible polymer chain in a critical solvent coil or globule
EPL, 2015Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We study the behavior of a flexible polymer chain in the presence of a low-molecular weight solvent in the vicinity of a liquid-gas critical point within the framework of a self-consistent field theory. The total free energy of the dilute polymer solution is expressed as a function of the radius of Gyration of the polymer and the average solvent number density within the Gyration volume at the level of the mean-field approximation. Varying the strength of attraction between polymer and solvent we show that two qualitatively different regimes occur at the liquid-gas critical point. In case of weak polymer-solvent interactions the polymer chain is in a globular state. On the contrary, in case of strong polymer-solvent interactions the polymer chain attains an expanded conformation. We discuss the influence of the critical solvent density fluctuations on the polymer conformation. The reported effect could be used to excert control on the polymer conformation by changing the thermodynamic state of the solvent. It could also be helpful to estimate the solvent density within the Gyration volume of the polymer for drug delivery and molecular imprinting applications.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
arXiv: Statistical Mechanics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total Helmholtz free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total Helmholtz free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total Helmholtz free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases - either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry and material science.
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A statistical theory of cosolvent-induced coil-globule transitions in dilute polymer solution
The Journal of chemical physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases—either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry, and material science.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
Journal of Chemical Physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume....
Yu A Budkov - One of the best experts on this subject based on the ideXlab platform.
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A new method for calculation of the probability distribution function of the radius of Gyration of Gaussian polymer chain based on the path integrals formalism
arXiv: Soft Condensed Matter, 2016Co-Authors: Yu A Budkov, A L KolesnikovAbstract:In this work we propose a new approach based on the path integrals formalism to calculation of the probability distribution function of the radius of Gyration of Gaussian polymer chain in the space of arbitrary dimension $d$. We obtain the exact relations for the characteristic function and cumulants. Using the standard steepest descent method, we evaluate the probability distribution functions in two limiting cases of the large and small radius of Gyration.
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a flexible polymer chain in a critical solvent coil or globule
EPL, 2015Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We study the behavior of a flexible polymer chain in the presence of a low-molecular weight solvent in the vicinity of a liquid-gas critical point within the framework of a self-consistent field theory. The total free energy of the dilute polymer solution is expressed as a function of the radius of Gyration of the polymer and the average solvent number density within the Gyration volume at the level of the mean-field approximation. Varying the strength of attraction between polymer and solvent we show that two qualitatively different regimes occur at the liquid-gas critical point. In case of weak polymer-solvent interactions the polymer chain is in a globular state. On the contrary, in case of strong polymer-solvent interactions the polymer chain attains an expanded conformation. We discuss the influence of the critical solvent density fluctuations on the polymer conformation. The reported effect could be used to excert control on the polymer conformation by changing the thermodynamic state of the solvent. It could also be helpful to estimate the solvent density within the Gyration volume of the polymer for drug delivery and molecular imprinting applications.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
arXiv: Statistical Mechanics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total Helmholtz free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total Helmholtz free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total Helmholtz free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases - either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry and material science.
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A statistical theory of cosolvent-induced coil-globule transitions in dilute polymer solution
The Journal of chemical physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases—either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry, and material science.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
Journal of Chemical Physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume....
A L Kolesnikov - One of the best experts on this subject based on the ideXlab platform.
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A new method for calculation of the probability distribution function of the radius of Gyration of Gaussian polymer chain based on the path integrals formalism
arXiv: Soft Condensed Matter, 2016Co-Authors: Yu A Budkov, A L KolesnikovAbstract:In this work we propose a new approach based on the path integrals formalism to calculation of the probability distribution function of the radius of Gyration of Gaussian polymer chain in the space of arbitrary dimension $d$. We obtain the exact relations for the characteristic function and cumulants. Using the standard steepest descent method, we evaluate the probability distribution functions in two limiting cases of the large and small radius of Gyration.
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a flexible polymer chain in a critical solvent coil or globule
EPL, 2015Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We study the behavior of a flexible polymer chain in the presence of a low-molecular weight solvent in the vicinity of a liquid-gas critical point within the framework of a self-consistent field theory. The total free energy of the dilute polymer solution is expressed as a function of the radius of Gyration of the polymer and the average solvent number density within the Gyration volume at the level of the mean-field approximation. Varying the strength of attraction between polymer and solvent we show that two qualitatively different regimes occur at the liquid-gas critical point. In case of weak polymer-solvent interactions the polymer chain is in a globular state. On the contrary, in case of strong polymer-solvent interactions the polymer chain attains an expanded conformation. We discuss the influence of the critical solvent density fluctuations on the polymer conformation. The reported effect could be used to excert control on the polymer conformation by changing the thermodynamic state of the solvent. It could also be helpful to estimate the solvent density within the Gyration volume of the polymer for drug delivery and molecular imprinting applications.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
arXiv: Statistical Mechanics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total Helmholtz free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total Helmholtz free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total Helmholtz free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases - either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry and material science.
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A statistical theory of cosolvent-induced coil-globule transitions in dilute polymer solution
The Journal of chemical physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases—either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry, and material science.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
Journal of Chemical Physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume....
Nicole Georgi - One of the best experts on this subject based on the ideXlab platform.
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a flexible polymer chain in a critical solvent coil or globule
EPL, 2015Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We study the behavior of a flexible polymer chain in the presence of a low-molecular weight solvent in the vicinity of a liquid-gas critical point within the framework of a self-consistent field theory. The total free energy of the dilute polymer solution is expressed as a function of the radius of Gyration of the polymer and the average solvent number density within the Gyration volume at the level of the mean-field approximation. Varying the strength of attraction between polymer and solvent we show that two qualitatively different regimes occur at the liquid-gas critical point. In case of weak polymer-solvent interactions the polymer chain is in a globular state. On the contrary, in case of strong polymer-solvent interactions the polymer chain attains an expanded conformation. We discuss the influence of the critical solvent density fluctuations on the polymer conformation. The reported effect could be used to excert control on the polymer conformation by changing the thermodynamic state of the solvent. It could also be helpful to estimate the solvent density within the Gyration volume of the polymer for drug delivery and molecular imprinting applications.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
arXiv: Statistical Mechanics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total Helmholtz free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total Helmholtz free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total Helmholtz free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases - either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry and material science.
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A statistical theory of cosolvent-induced coil-globule transitions in dilute polymer solution
The Journal of chemical physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume. After minimization of the total free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of Gyration of the polymer chain and the cosolvent concentration within the Gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases—either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry, and material science.
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a statistical theory of cosolvent induced coil globule transitions in dilute polymer solution
Journal of Chemical Physics, 2014Co-Authors: Yu A Budkov, A L Kolesnikov, Nicole Georgi, M. G. KiselevAbstract:We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of Gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its Gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of Gyration and the cosolvent concentration within Gyration volume....
Hiroshi Morita - One of the best experts on this subject based on the ideXlab platform.
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molecular shape and size independent power law dependence of percolation thresholds on radius of Gyration in ideal molecular systems
EPL, 2021Co-Authors: Yuki Norizoe, Toshihiro Kawakatsu, Hiroshi MoritaAbstract:Three-dimensional single-component ideal gassystems composed of model homogeneous rigid molecules in various molecularshapes and sizes are simulated by a molecular Monte Carlo simulationtechnique. We reveal that percolation thresholds of suchsingle-component systems result in, when the molecular volume isfixed, power-law decreasing functions of the radius of Gyration(gyradius) of the molecules. The systems with the same parameter set of themolecular volume and radius of Gyration, but in different molecular shapes,show the identical value of the percolation threshold. Moreover, we also revealthat a dimensionless scale-free parameter, which is the ratio betweenthe radius of Gyration and the real cube root of the molecular volume,uniquely determines the percolation threshold.
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Molecular-shape- and size-independentpower-law dependenceof percolation thresholds on radius of Gyration in ideal molecularsystems
'IOP Publishing', 2021Co-Authors: Yuki Norizoe, Toshihiro Kawakatsu, Hiroshi MoritaAbstract:Three-dimensional single-component ideal gassystems composed of model homogeneous rigid molecules in various molecularshapes and sizes are simulated by a molecular Monte Carlo simulationtechnique. We reveal that percolation thresholds of suchsingle-component systems result in, when the molecular volume isfixed, power-law decreasing functions of the radius of Gyration(gyradius) of the molecules. The systems with the same parameter set of themolecular volume and radius of Gyration, but in different molecular shapes,show the identical value of the percolation threshold. Moreover, we also revealthat a dimensionless scale-free parameter, which is the ratio betweenthe radius of Gyration and the real cube root of the molecular volume,uniquely determines the percolation threshold
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Molecular-shape- and size-independent power-law dependence of percolation thresholds on radius of Gyration in ideal molecular systems
arXiv: Soft Condensed Matter, 2020Co-Authors: Yuki Norizoe, Toshihiro Kawakatsu, Hiroshi MoritaAbstract:Three-dimensional single-component ideal gas systems composed of model homogeneous rigid molecules in various molecular shapes and sizes are simulated by a molecular Monte Carlo simulation technique. We reveal that percolation thresholds of such single-component systems result in, when the molecular volume is fixed, power-law decreasing functions of the radius of Gyration (gyradius) of the molecules. The systems with the same parameter set of the molecular volume and radius of Gyration, but in different molecular shapes, show the identical value of the percolation threshold. Moreover, we also reveal that a dimensionless scale-free parameter, which is the ratio between the radius of Gyration and real cube root of the molecular volume, uniquely determines the percolation threshold.