Monte Carlo simulation of the molecular properties of poly(vinyl chloride) and poly(vinyl alcohol) melts

Moon, Sung Doo; Kang, Young Soo; Lee, Dong J.

doi:10.1007/bf03218821

Cited by 7 publications

(5 citation statements)

References 31 publications

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“…This value is a few percent lower than the density of dry PVA measured experimentally at 298 K: 1.26 g/cm 3 . , This discrepancy between simulation and experiment is not unusual, noting that several other computational studies using different force fields for PVA all underpredicted its density. For example, Rossinsky et al predicted that the density of PVA should be 1.18 g/cm 3 at the long-chain limit, which is in good agreement with our result; in other studies of amorphous PVA, computational predictions of its density are about 7–15% lower than experiments. , To test if the equilibration procedure we take is sufficient, an independent amorphous PVA structure is generated from Materials Studio at an initial density of 1.3 g/cm 3 ; after the same equilibration steps, this configuration also converges to the same density.…”

Section: Methodssupporting

confidence: 89%

“…For example, Rossinsky et al 72 predicted that the density of PVA should be 1.18 g/cm 3 at the long-chain limit, which is in good agreement with our result; in other studies of amorphous PVA, computational predictions of its density are about 7−15% lower than experiments. 73,74 To test if the equilibration procedure we take is sufficient, an independent amorphous PVA structure is generated from Materials Studio at an initial density of 1.3 g/ cm 3 ; after the same equilibration steps, this configuration also converges to the same density.…”

Section: Methodsmentioning

confidence: 99%

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Hopping of Water in a Glassy Polymer Studied via Transition Path Sampling and Likelihood Maximization

Shah

Trout

2013

J. Phys. Chem. B

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Diffusion of small molecules in amorphous polymers is known to follow a form of so-called hopping motion: penetrant molecules are trapped in microscopic cavities for extended time periods; diffusion is made possible by rare but fast jumps between neighboring cavities. Existing understanding of the hopping mechanism is based on the inspection of molecular images during individual molecular-dynamics trajectories. We focus on the diffusion of water molecules in a hydrophilic polymer below its glass transition temperature. The transition path ensemble of one hopping event is sampled with aimless shooting, a type of transition path sampling technique. In these trajectories, configurations of both the penetrant and the polymer change during the transition. Statistical analysis of the ensemble using likelihood maximization leads to a reaction coordinate of the transition, whose key components include the penetrant configuration and distances between penetrant-host atom pairs that have strong electrostatic interactions. Polymer motions do not contribute directly to the reaction coordinate. This result points toward a transition mechanism dominated by the penetrant movement. Molecular insights from this study can benefit the development of computational tools that better predict material transport properties, facilitating the design of new materials, including polymers with engineered drying properties.

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Section: Methodssupporting

confidence: 89%

Section: Methodsmentioning

confidence: 99%

Hopping of Water in a Glassy Polymer Studied via Transition Path Sampling and Likelihood Maximization

Shah

Trout

2013

J. Phys. Chem. B

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“…At 298 K, where n-hexane molecules diffuse relatively slowly in the PVC polymer compared to the other studied temperatures, FFV is only 0.15, less than half of that at 468 K. The specific calculated FFV values are somewhat larger than those from Sacristan and Migangos [ 28 ] at 298 K, but the values are very close, while the difference becomes larger at higher temperatures. Another study [ 41 ] which analyzed the free volume of PVC by NPT Monte Carlo simulations, obtained even larger FFVs (0.3 at 373 K and 0.4 at 456 K). The reason could be the differences in polymer packing efficiency and density, respectively, between two simulations.…”

Section: Resultsmentioning

confidence: 99%

Diffusion Behavior of VOC Molecules in Polyvinyl Chloride Investigated by Molecular Dynamics Simulation

Mao

Long

et al. 2023

IJERPH

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Due to the threats posed by many volatile organic compounds (VOCs) to human health in indoor spaces via air, the mass transfer characteristics of VOCs are of critical importance to the study of their mechanism and control. As a significant part of the mass transfer process, diffusion widely exists in emissions from floors (e.g., PVC floors) and in sorption in porous materials. Molecular simulation studies by can provide unparalleled insights into the molecular mechanisms of VOCs. We construct the detailed atomistic structures of PVC blend membranes to investigate the diffusion behavior of VOC molecules (n-hexane) in PVC by molecular dynamics (MD). The variation in the diffusion coefficient of n-hexane in PVC with respect to temperature is in line with Arrhenius’ law. The effect of temperature on the diffusion mechanism was investigated from the perspectives of free volume, cavity distribution and polymer chain mobility. It was found that the relationships between the diffusion coefficients of n-hexane in the polymer and the inverse fractional free volume are exponential and agree well with the free volume theory. Hopefully, this study will offer quantitative insights into the mass transport phenomena of VOCs within polymeric materials.

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“…[1][2][3][4][5] Crystallization behavior of poly(vinyl alcohol) (PVA) has been also studied by several research groups under different experimental conditions, because the hydroxyl group containing semi-crystal polymers have been of special interest. [6][7][8][9][10][11][12][13][14][15] In general, these studies have been conducted using differential scanning calorimeter (DSC), X-ray diffraction scattering (XRD), Fourier transform infrared spectroscopy (FTIR) and polarizing optical microscopy (POM). [6][7][8][9][10][11][12][13][14][15][16][17][18] Recently, together with the advances of nanotechnology, the crystallization behavior of polymer nanocomposites have been scrutinized to expand their application fields.…”

Section: Introductionmentioning

confidence: 99%

“…[6][7][8][9][10][11][12][13][14][15] In general, these studies have been conducted using differential scanning calorimeter (DSC), X-ray diffraction scattering (XRD), Fourier transform infrared spectroscopy (FTIR) and polarizing optical microscopy (POM). [6][7][8][9][10][11][12][13][14][15][16][17][18] Recently, together with the advances of nanotechnology, the crystallization behavior of polymer nanocomposites have been scrutinized to expand their application fields. [19][20][21] Various nanomaterials such as montmorillonite, [22][23][24] silica, 25-28 carbon nanotube (CNT), [28][29][30] and POSS 31 were blended with the semicrystalline polymer.…”

Section: Introductionmentioning

confidence: 99%

Influence of amorphous polymer nanoparticles on the crystallization behavior of poly(vinyl alcohol) nanocomposites

Lee

Hong

et al. 2009

Macromol. Res.

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The crystallization behavior of poly(vinyl alcohol) (PVA) in the presence and absence of polypyrrole nanoparticles (PPy NPs) was investigated in terms of the heterogeneous nucleation effect of PPy NPs using FTIR, X-ray diffraction, differential scanning calorimeter and polarized optical microscope analysis. PPy NPs were prepared by dispersion polymerization method stabilized by PVA in aqueous solution. A polymer nanocomposite with uniform dispersity could be readily obtained due to the enhanced compatibility between the filler and matrix. Compared with the PPy NP-absent PVA, the PPy NP/PVA nanocomposite exhibited an enhanced degree of crystallinity. The degree of crystallinity increased up to 17% at the PPy NP concentration of 1 wt%, compared to the pristine PVA. The PPy NP acted as an effective nucleating agent during the crystallization process, thereby enhancing the degree and rate of crystallization. The kinetics study of the crystallization also revealed the decreased value of the Avrami coefficient in the case of the PPy NP/PVA nanocomposite.

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Monte Carlo simulation of the molecular properties of poly(vinyl chloride) and poly(vinyl alcohol) melts

Cited by 7 publications

References 31 publications

Hopping of Water in a Glassy Polymer Studied via Transition Path Sampling and Likelihood Maximization

Hopping of Water in a Glassy Polymer Studied via Transition Path Sampling and Likelihood Maximization

Diffusion Behavior of VOC Molecules in Polyvinyl Chloride Investigated by Molecular Dynamics Simulation

Influence of amorphous polymer nanoparticles on the crystallization behavior of poly(vinyl alcohol) nanocomposites

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