Properties of Polyvinyl Alcohol Oligomers: A Molecular Dynamics Study

Rossinsky, Eddie; Tarmyshov, Konstantin B.; Böhm, Michael; Müller‐Plathe, Florian

doi:10.1002/mats.200900030

Cited by 8 publications

(7 citation statements)

References 26 publications

(34 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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%

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

Shah

Trout

2013

J. Phys. Chem. B

View full text Add to dashboard Cite

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.

show abstract

Section: Methodssupporting

confidence: 89%

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

Shah

Trout

2013

J. Phys. Chem. B

View full text Add to dashboard Cite

show abstract

“…As mentioned above this discrimination between phonon-assisted and collision-induced thermal conductivities will be considered in our next contribution. It has been observed and reported before for syndiotactic PS that not only the number of degrees of freedom is important but also their spatial location …”

Section: Resultsmentioning

confidence: 69%

Thermal Conductivity of Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations

et al. 2009

Self Cite

View full text Add to dashboard Cite

The thermal conductivity of amorphous atactic polystyrene (PS) swollen in supercritical carbon dioxide (sc CO(2)) has been investigated over wide temperature, pressure, and concentration ranges. Nonequilibrium molecular dynamics simulations with a full atomistic force field have been used to calculate the thermal conductivity of neat PS and sc CO(2) as well as of the binary system at different compositions. An analytical interpolation formula for the thermal conductivity of the binary mixture on the basis of PS and CO(2) data has been obtained. Particular attention has been paid to the implications of the quasi-degeneracy and finite-size effects in the simulated polymer system. It has been found that, in addition to the degrees of freedom per volume, the orientation of the carbon-carbon bonds in the backbone relative to the direction of the temperature gradient is important for the heat transport in PS.

show abstract

“…For PVA containing 30 repeat units (N) in trans-configuration, the radius of gyration of 0.7-1.1 nm and the end-to-end distance of 1.2-1.8 (293-323 K) were calculated using GROMAC software [51]. Molecular dynamic calculations for melts of PVA oligomers with 1-10 repeat units are summed into the formula: R g ¼ 0.135⋅N 0.65 AE 0.03 [52]. The extrapolation of the later equation to 44 units as in PVA 2.0 kDa gives R g ¼ 1.58 nm.…”

Section: Physicochemical Properties Of (Ch-sub/ds) N Filmsmentioning

confidence: 99%

“…The dependence of mass of the adsorbed proteins on the overlapping parameter L/2R g for (CH-PVA/DS) 5.5 films is shown in Figure 8b. As an estimate of PVA 2.0 kDa coil radius on the surface of the films, a value of 1.6 nm [52] was used.…”

Section: Correlation Between Fbs Adsorption and Overlapping Parameter L/2r Gmentioning

confidence: 99%

Layer-by-layer films of polysaccharides modified with poly(N-vinylpyrrolidone) and poly(vinyl alcohol)

Livanovich¹,

Sharamet²,

Shimko³

et al. 2021

Heliyon

View full text Add to dashboard Cite

N-grafted copolymers of chitosan (460 kDa) with poly(N-vinylpyrrolidone) (2.4 kDa) or poly(vinyl alcohol) (2.0 kDa) as side chains were synthesized. Depending on the polymer-to-chitosan mass ratio the degree of amino group substitution with side chains in chitosan backbone was varied in the range of 0.01-0.33. Layer-by-layer films consisted of copolymers and dextran sulfate as polyanion were obtained. Thickness, hydrophilicity, and morphology of the films were investigated using QCM, UV-vis spectrophotometry, AFM, and contact angle measurements. The obtained films show enhanced protein-repellent properties in fetal bovine serum medium. The mass of adsorbed proteins on LbL films based on copolymer with a degree of substitution of 0.2 decreases by 50 % compared to unmodified chitosan. Protein-repellent properties of copolymer-based films are common for LbL films of grafted chitosan copolymers and depend on hydrophilic side chain density on the surface.

show abstract

Properties of Polyvinyl Alcohol Oligomers: A Molecular Dynamics Study

Cited by 8 publications

References 26 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

Thermal Conductivity of Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations

Layer-by-layer films of polysaccharides modified with poly(N-vinylpyrrolidone) and poly(vinyl alcohol)

Contact Info

Product

Resources

About