Solvation In Polymers

Eslami, Hossein; Müller‐Plathe, Florian

doi:10.1007/978-1-4020-8270-2_11

Cited by 8 publications

(9 citation statements)

References 134 publications

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“…Taking consideration that the same amount of triazolium units was used, the macromolecular architecture of PILs does improve their catalytic effect, very possibly because of as tronger solvation effect than that of monomer,a ne ffect that is well known in polymer physical chemistry. [23] Thes tronger solvation capability of polymers can effectively compete for solvent molecules with the solute which, upon losing the solvent, starts to crystallize faster than that of monomer.N ote that such effect is reminiscent of salting out causing precipitation and/or crystallization [24] of various solutes in purification industry.…”

Section: Methodsmentioning

confidence: 99%

Accelerating Crystallization of Open Organic Materials by Poly(ionic liquid)s

et al. 2020

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The capability to significantly shorten the synthetic period of abroad spectrum of open organic materials presents an enticing prospect for materials processing and applications. Herein we discovered 1,2,4-triazolium poly(ionic liquid)s (PILs) could serve as au niversal additive to accelerate by at least one order of magnitude the growth rate of representative imine-linked crystalline open organics,i ncluding organic cages,covalent organic frameworks (COFs), and macrocycles. This phenomenon results from the active C5-protons in poly(1,2,4-triazolium)s that catalyze the formation of imine bonds,a nd the simultaneous salting-out effect (induced precipitation by decreasing solubility) that PILs exert on these crystallizing species.

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Section: Methodsmentioning

confidence: 99%

Accelerating Crystallization of Open Organic Materials by Poly(ionic liquid)s

et al. 2020

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“…Also, the pressure of the polymer phase, P 0 , corresponding to the temperature and the equilibrium density of water, is known from the results of such a simulation. The chemical potential of water in polymer phase is then calculated from the target excess chemical potential, m ex w,p (T, P 0 ), via eqn (3) and expanded in terms of pressure [33][34][35]37 as a first-order Taylor series, i.e., where V w,p is the partial molar volume of water in polymer phase, P is the equilibrium pressure (unknown), and P 0 is the pressure obtained from in the grand canonical ensemble simulation of the polymer phase. Following the procedure outlined in our previous publication, 35 another simulation, in the grand canonical ensemble, for water in the gas phase is done.…”

Section: Methodsmentioning

confidence: 99%

Grand canonical ensemble molecular dynamics simulation of water solubility in polyamide-6,6

Eslami

Mehdipour

2011

Phys. Chem. Chem. Phys.

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Grand canonical ensemble molecular dynamics simulation is employed to calculate the solubility of water in polyamide-6,6. It is shown that performing two separate simulations, one in the polymeric phase and one in the gaseous phase, is sufficient to find the phase coexistence point. In this method, the chemical potential of water in the polymer phase is expanded as a first-order Taylor series in terms of pressure. Knowing the chemical potential of water in the polymer phase in terms of pressure, another simulation for water in the gaseous phase, in the grand canonical ensemble, is done in which the target chemical potential is set in terms of pressure in the gas phase. The phase coexistence point can easily be calculated from the results of these two independent simulations. Our calculated sorption isotherms and solubility coefficients of water in polyamide-6,6, over a wide range of temperatures and pressures, agree with experimental data.

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“…20 The other backbone dihedral angle, N-C-C-N, is represented by the Ryckaert-Bellemans function. The non-bonded interactions are a sum of the Lennard-Jones (LJ) and Coulombic terms, as in eqn (2).…”

Section: Computational Detailsmentioning

confidence: 99%

“…So, at this stage if the polymer is coiled it starts swelling and attains an equilibrium structure. 2 When the polymer interacts with the solvent, thermodynamically, it results in a structural state. Statistically, there are many interaction congurations in the solvation shell.…”

Section: Introductionmentioning

confidence: 99%

Structural and dynamical properties of polyethylenimine in explicit water at different protonation states: a molecular dynamics study

Choudhury

Roy

2013

Soft Matter

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PEI is a pH sensitive polymer which acts as a proton sponge in acidic conditions. Despite many experimental and theoretical efforts, a fundamental understanding of the structure and dynamics of linear PEI chains on the atomistic level at different protonation states in dilute solutions remains a topic of discussion. This report analyses the structural properties of PEI at different protonation states, which are representative of different pH, using all atomistic molecular dynamic simulations. The structural properties revealed that the polymer at high pH (basic medium) is highly coiled, while at low pH (strong acidic conditions) the chains are elongated. We studied the dynamics and ordering of water molecules that are part of the solvation shells of the PEI chains at different protonation states. We observe that the water molecules are ordered along the polymer backbone for a completely protonated PEI chain (i.e. in the case of acidic pH) and hop to the neighbouring solvation shell. The residence time and the self-diffusion of water molecules in the solvation shells and their activation barriers were also calculated and analysed further. We concluded the study by correlating the solvation shell water dynamics and the structure of the PEI chain at different protonation states.

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Solvation In Polymers

Cited by 8 publications

References 134 publications

Accelerating Crystallization of Open Organic Materials by Poly(ionic liquid)s

Accelerating Crystallization of Open Organic Materials by Poly(ionic liquid)s

Grand canonical ensemble molecular dynamics simulation of water solubility in polyamide-6,6

Structural and dynamical properties of polyethylenimine in explicit water at different protonation states: a molecular dynamics study

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