2 Monoalcohols

Frenkel, Michael; Hong, Xin; Wilhoit, R. C.; Hall, Kenneth R.

doi:10.1007/10735217_3

Cited by 3 publications

(2 citation statements)

References 841 publications

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“…D can be obtained from the MSD– t diagram as a gradient. The estimated values of D and the density for bulk methanol at 300 K and at atmospheric pressure were 2.3 × 10 –5 cm 2 /s and 0.81 g/cm 3 , respectively, and are well consistent with the experimental values of (2.2–2.4) × 10 –5 cm 2 /s and 0.79 g/cm 3 . , The detailed MD result for bulk methanol was described in the Supporting Information.…”

Section: Methodssupporting

confidence: 82%

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

et al. 2018

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The dynamics of methanol confined in highly cross-linked phenolic resins was investigated using incoherent quasielastic neutron scattering (QENS) and atomistic molecular dynamics (MD) simulations. The QENS analysis for a deuterated phenolic resin and both deuterated and nondeuterated methanol indicated the presence of resin dynamics induced by methanol invasion and confined diffusion of the methanol molecules. QENS results suggested that methanol had a diffusion coefficient of 1.6 × 10–6 cm2/s, which is 1 order of magnitude smaller than the bulk value (2.3 × 10–5 cm2/s). The MD trajectories also showed that the methanol diffusion was limited by the resin network, consistent with QENS results in terms of the diffusion coefficient and diffusion-like behavior.

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Section: Methodssupporting

confidence: 82%

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

et al. 2018

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“…For the experimental data collection, the database (DBS) maintained in our group was queried for the liquid density ρ liq , the vaporization enthalpy Δ H vap , the surface-tension coefficient γ, the static relative dielectric permittivity ϵ, and the self-diffusion coefficient D . The data sources accessed were refs − . This resulted in values concerning N iso cal = 1516 compounds.…”

Section: Methodsmentioning

confidence: 99%

Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization

Oliveira

Hünenberger

2023

J. Chem. Theory Comput.

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We recently introduced the CombiFF scheme [Oliveira et al., J. Chem. Theory Comput. 2020, 16, 7525], an approach for the automated refinement of force-field parameters against experimental condensed-phase data for large compound families. Using this scheme, once the time-consuming task of target-data selection and curation has been performed, the force-field optimization itself is both straightforward and fast. As a result, CombiFF provides an ideal framework for evaluating the influence of functional-form decisions on the accuracy of a force field at an optimal level of parametrization. We already used this approach to assess the effect of using an all-atom representation compared to united-atom representations in the force field [Oliveira et al., J. Chem. Theory Comput. 2022, 18, 6757]. Here, CombiFF is applied to assess the effect of three Lennard-Jones combination rules, geometric-mean (GM), Lorentz–Berthelot (LB), or Waldman–Hagler (WH), on the simulated properties of organic liquids. The comparison is performed in terms of the experimental liquid density ρliq, vaporization enthalpy ΔH vap, surface-tension coefficient γ, static relative dielectric permittivity ϵ, and self-diffusion coefficient D. The calibrations of the three force-field variants are carried out independently against 2044 experimental values for ρliq, and ΔH vap concerning 1516 compounds. The resulting root-mean-square deviations from experiment are 30.0, 26.9, and 36.7 kg m–3 for ρliq and 2.8, 2.8, and 2.9 kJ mol–1 for ΔH vap, when applying the GM, LB, and WH combination rules, respectively. In terms of these (and the other) properties, the three combination rules perform comparatively well, with the GM and LB results being more similar to each other and slightly more accurate compared to experiment. In contrast, the use of distinct combination rules for the parameter calibration and property calculation leads to much larger errors.

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Using small angle x-ray scattering to measure the homogeneous nucleation rates of n-propanol, n-butanol, and n-pentanol in supersonic nozzle expansions

Ghosh

Manka

Strey

et al. 2008

The Journal of Chemical Physics

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In our earlier publication [M. Gharibeh et al., J. Chem. Phys. 122, 094512 (2005)] we determined the temperatures and partial pressures corresponding to the maximum nucleation rate for a series n-alcohols (C(i)H(2i+l)OH; i=3-5) during condensation in a supersonic nozzle. Although we were able to determine the characteristic time Deltat(Jmax) corresponding to the peak nucleation rate, we were unable to measure the number density of the aerosol and, thus, unable to directly quantify the nucleation rate J. In this paper we report the results of our pioneering small angle x-ray scattering (SAXS) experiments of n-alcohol droplets formed in a supersonic nozzle together with a new series of complementary pressure trace measurements. By combining the SAXS and pressure trace measurement data we determine the nucleation rates as a function of temperature and supersaturation.

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2 Monoalcohols

Cited by 3 publications

References 841 publications

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization

Using small angle x-ray scattering to measure the homogeneous nucleation rates of n-propanol, n-butanol, and n-pentanol in supersonic nozzle expansions

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