Thermophysical Properties of Three Compounds from the Acrylate Family

Lomba, Laura; Giner, Beatriz; Lafuente, Carlos; Martı́n, Santiago; Artigas, H.

doi:10.1021/je301333b

Cited by 43 publications

(6 citation statements)

References 30 publications

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“…Based on a Zetsche and Fischer formalism, we obtain ⟨δρ 2 ⟩ as where R c ≡ d k is the characteristic size of the hole that would be formed, ξ is the correlation length for density fluctuations, b is the Kuhn monomer size, ρ is the Kuhn monomer density, k B is the Boltzmann constant, and κ T is the isothermal compressibility. Values of b = 1.47 nm, ρ = 1.48 monomer/nm 3 , and κ T ≈ 5 × 10 –10 Pa –1 were adapted from literature data for PMA in the melt at a representative temperature of 308 K. − In the thermodynamic limit, ⟨δρ 2 ⟩ → S (0) and F f ∼ – k B T ln ( S (0)). , We find that the microscopic energy penalty due to hole formation qualitatively tracks with the macroscopically determined sorption enthalpy in nPMA as a function of penetrant size (Figure c).…”

Section: Resultssupporting

confidence: 52%

Activated Gas Transport in Polymer-Grafted Nanoparticle Membranes

Tannenbaum,

Cislo,

Ruzicka

et al. 2023

Macromolecules

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Carbon capture and related gas separation processes are critical tools in our efforts to combat climate change. While polymer membranes are seen as a central construct to achieve these goals, their performance needs further improvement to meet current sustainability goals. It is in this context that membranes composed of polymer-grafted nanoparticles (GNPs) become highly germane. Previous work has shown that gas transport in pure GNP membranes can be strongly enhanced relative to that in the corresponding neat polymer. Additionally, we found that larger gases display greater degrees of permeability enhancement than smaller ones. There is currently no clear understanding of these two underpinning facts, and to address this issue, we have characterized the activation energy driving the permeability of multiple gases in several GNP membranes. Our results show that gases smaller than a critical size display the same activation energy as in the native polymerany enhancement therefore is associated with changes in local gas/chain dynamics, e.g., the speeding up of polymer dynamics due to the local stretching in a brush conformation. Our results are consistent with the notion that small gases are present in the whole polymer layer. Conversely, larger gases show substantially lower activation energies and, in contrast to the neat polymer, exhibit essentially no dependence on penetrant size. Sorption measurements illustrate that this is a result of the enhanced solubility of larger gases in GNPs, relative to that in the pure polymer, which is reflected in their significantly more favorable enthalpies of solvation. Larger gases thus preferentially sorb into the interstitial spaces in the GNP assembly, thereby resulting in even higher permeability enhancements in the GNP layers relative to smaller gases. GNPs, therefore, provide us with multiple handles to control gas transport, a fact that offers critical insights into their utility for gas separations.

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Section: Resultssupporting

confidence: 52%

Activated Gas Transport in Polymer-Grafted Nanoparticle Membranes

Tannenbaum,

Cislo,

Ruzicka

et al. 2023

Macromolecules

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“…Correlation between calculated and experimental ,,− dielectric constants for the TraPPE_UA force field at 1 bar and temperatures for which experimental values are available. The average relative error for 34 values is 37.0%.…”

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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“…The information pertaining to the pure liquids used in these studies, their suppliers, stated purities, and purification methods is presented in Table . The purity of pure liquids was also checked by comparing the experimental values of density, viscosity, and ultrasonic velocity with the available literature − data at T = 303–313 K, as reported in Table . The purity was further examined by gas chromatography (GC) using a GC 8610 gas chromatograph (Chemito Instruments Pvt.…”

Section: Methodsmentioning

confidence: 99%

Excess Volume, Viscosity, and Isentropic Compressibility of Methyl Acrylate + Alkane Binary Mixtures

Wagh¹,

Bhumkar²,

Rathnam³

2020

J. Chem. Eng. Data

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This paper reports experimental data on densities (ρ), viscosities (η), and ultrasonic velocities (u) of four binary mixtures of methyl acrylate with heptane, decane, dodecane, and tridecane at temperatures of 303.15, 308.15, and 313.15 K and atmospheric pressure. The excess or deviation parameters such as excess volume V E, deviation in viscosity Δη, and excess isentropic compressibility K S E are evaluated and interpreted in terms of molecular interactions. Further, Grunberg–Nissan, McAllister (three-body), and Krishnan–Laddha correlation equations were used for the correlative approach and the obtained results were compared with the experimental viscosities of mixtures. A perusal of comparison shows that the kinematic viscosities calculated with the Krishnan–Laddha relation are in good agreement with the experimental values.

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Thermophysical Properties of Three Compounds from the Acrylate Family

Cited by 43 publications

References 30 publications

Activated Gas Transport in Polymer-Grafted Nanoparticle Membranes

Activated Gas Transport in Polymer-Grafted Nanoparticle Membranes

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

Excess Volume, Viscosity, and Isentropic Compressibility of Methyl Acrylate + Alkane Binary Mixtures

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