Pure Liquids: References

Wohlfarth, Ch.; Wohlfarth, B.

doi:10.1007/10560191_3

Cited by 16 publications

(22 citation statements)

References 338 publications

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“…Compared to free PMMA chains, interfacial energies between the PMMA brush and the solvent have to be considered. The surface tensions of THF and MeOH are γ lg,THF = 27.05 mN/m and γ lg,MeOH = 22.07 mN/m . Contact angle experiments with H 2 O, formamide and toluene on a PMMA brush specimen yielded γ sg,PMMA brush = (45.1 ± 0.7) mN/m, which is near the literature value for bulk PMMA of γ sg,PMMA bulk = 41.1 mN/m .…”

Section: Resultssupporting

confidence: 48%

Softening of PMMA Brushes upon Collapse/Swelling Transition. A Combined Neutron Reflectivity and Nanomechanical Cantilever Sensor Study

et al. 2010

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In this work, we establish a direct correlation between chain mechanics and structural properties of polymer brushes upon swelling. We present experimental results on poly(methyl methacrylate) (PMMA) brushes prepared via surface initiated atomic transfer radical polymerization. Neutron reflectivity studies gave insight into the brush thickness and volume fraction profiles of the brush, gradually swollen with solvent mixtures. Comparison of our experiments with scaling theory yielded specific polymer-solvent interaction parameters and gave insight into the desorption and adsorption behavior of bad and good solvents, respectively. Insight into the brush's chain mechanics was obtained from surface stress investigations using the nanomechanical cantilever sensor bending technique. It was shown that polymer brush swelling leads to a decrease in surface stress due to chain disentanglements and the related softening of the polymer brush under Θ-solvent conditions.

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Section: Resultssupporting

confidence: 48%

Softening of PMMA Brushes upon Collapse/Swelling Transition. A Combined Neutron Reflectivity and Nanomechanical Cantilever Sensor Study

et al. 2010

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“…Correlation between calculated and experimental ,,,, surface tensions at the vapor–liquid interface for the TraPPE_UA force field. The relative error for 36 data is 6.2%.…”

Section: Resultsmentioning

confidence: 99%

Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility

et al. 2018

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The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor-liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, heat of vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid-vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for heat of vaporization, and 6.2% for surface tension, in good agreement with the experimental data. The dielectric constant is systematically underestimated, and the relative error is 37%. Evaluating the performance of the force field to reproduce the volumetric expansion coefficient and isothermal compressibility requires more experimental data.

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“…Author: Dielectric constant of binary mixtures as a function of amide concentration at 1 bar. (A) Acetamide/water at 298.15 K. (B) Formamide/water at 298.15 K. (C) N -methylformamide/water at 293.15 K. (D) Formamide/ N -methylformamide at 303.15 K − The superscripts are for references of the experimental data. The simulation error for the dielectric constant is less than the symbol size.…”

Section: Resultsmentioning

confidence: 99%

Force Field Parametrization from the Hirshfeld Molecular Electronic Density

Luz

Aguilar-Pineda

Méndez-Bermúdez

et al. 2018

J. Chem. Theory Comput.

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The Hirshfeld charges are linearly increased to reproduce the experimental dielectric constant of 10 polar solvents having values between 13 (pyridine) and 182 (N-methylformamide). The OPLS/AA force field is used to obtain the new parameters. The surface tension and liquid density are also target properties to determine the new nonbonding parameters. The charge scaling factor is between 1.2 and 1.3. In addition, properties that were not used in the parametrization procedure, such as the heat of vaporization, self-diffusion coefficient, shear viscosity, isothermal compressibility, and volumetric expansion coefficient are obtained. Binary mixtures of amide/water and amide/amide are also studied. The original parameters of OPLS/AA, CGenFF, and GAFF force fields are evaluated. The TIP4P/ε force field is used to simulate water. The results from this work with the new parameters, for both pure components and binary mixtures, are in better agreement with experimental data than those obtained with the original values for most of the calculated properties. The maximum density of N-methylformamide in aqueous solutions is correctly predicted only with the new parameters. The high value of the dielectric constant of acetamide, formamide, and N-methylformamide is discussed in terms of the chain formation from the hydrogen bond interactions.

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Pure Liquids: References

Cited by 16 publications

References 338 publications

Softening of PMMA Brushes upon Collapse/Swelling Transition. A Combined Neutron Reflectivity and Nanomechanical Cantilever Sensor Study

Softening of PMMA Brushes upon Collapse/Swelling Transition. A Combined Neutron Reflectivity and Nanomechanical Cantilever Sensor Study

Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility

Force Field Parametrization from the Hirshfeld Molecular Electronic Density

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