Saturated liquid densities of benzene, cyclohexane, and hexane from 298.15 to 473.15 K

Beg, S.A.; Tukur, Nasiru M.; Al-Harbi, D.K.; Hamad, Esam Z.

doi:10.1021/je00011a035

Cited by 45 publications

(12 citation statements)

References 7 publications

(9 reference statements)

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“…Interestingly, femtosecond Raman-induced Kerr effect spectroscopic (fs-RIKES) measurements indicated substantial weakening of the interacetamide H-bond dynamics, supporting the view that the collective low frequency intermolecular amide modes cannot contribute to the Stokes shift dynamics in these ionic acetamide deep eutectics, as much as found in neat liquid formamide and its derivatives . Also notable here is that the present combined measurements, if considered to have detected the full dynamics in these systems, do not agree with the estimated missing percentages (∼30–40%) reported earlier based on TCSPC measurements. , This is because of the density difference between the current systems under study (ρ ∼ 1.22 g/cm 3 ) and a reference solvent, usually a liquid alkane (cyclohexane in the present case with ρ ∼ 0.77 g/cm 3 ), employed for estimating the time-zero emission spectrum via the Fee-Maroncelli method …”

Section: Results and Discussioncontrasting

confidence: 83%

Subpicosecond Solvation Response and Partial Viscosity Decoupling of Solute Diffusion in Ionic Acetamide Deep Eutectic Solvents: Fluorescence Up-Conversion and Fluorescence Correlation Spectroscopic Measurements

et al. 2020

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Fluorescence up-conversion (∼250 fs instrumental response) coupled with time correlated single photon counting measurements was performed to explore the complete Stokes shift dynamics of a dipolar solute probe, coumarin 153 (C153), in several ionic acetamide deep eutectic solvents (DESs) that contained lithium nitrate/bromide/perchlorate as electrolyte. Combined measurements near room temperature reflected a total dynamic Stokes shift of approximately 800−1100 cm −1 and triexponential solvation response functions. Interestingly, the average rate of solvation became faster upon successive replacement of bromide by nitrate in these deep eutectics, and a subpicosecond time scale emerged in the measured solvation response when bromide was fully replaced by nitrate. Temperature dependent solute diffusion in these deep eutectics at the single molecule level, monitored by tracking the translational motion of rhodamine 6G (R6G) via fluorescence correlation spectroscopic (FCS) technique, revealed pronounced fractional viscosity dependence of the solute's translational motion. Subsequently, this partial decoupling of solute translation was attributed to the microheterogeneous nature of these ionic DESs after examining the diffusion− viscosity relationship via the FCS measurements of R6G in several normal solvents at room temperature and in a liquid amide solvent at different temperatures.

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Section: Results and Discussioncontrasting

confidence: 83%

Subpicosecond Solvation Response and Partial Viscosity Decoupling of Solute Diffusion in Ionic Acetamide Deep Eutectic Solvents: Fluorescence Up-Conversion and Fluorescence Correlation Spectroscopic Measurements

et al. 2020

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“…The average density of liquid benzene from NPT simulations of the pressure-corrected CG model at 1 atm pressure and for temperatures between 280 and 350 K are compared with those from corresponding FG simulations and experiment in Figure 4. The average densities of the FG model are slightly lower but agree reasonably well with experimental values, 72 deviating by less than 4% over the temperature range studied. Given that the CG model was parametrized based on the FG model rather than experiment, closer agreement with the former is to be expected; despite the simplicity of the pressure correction applied, the density of the CG model is close to that of the FG model over the temperature range studied, although the density of the CG model decreases more rapidly with temperature, with a maximum deviation of less than 2% at the highest temperature of 350 K. temperatures, for AFM-CG model parametrized at 300 K. The RDFs for 280, 300, 320 and 330 K have been shifted vertically for ease of viewing.…”

Section: A Benzenesupporting

confidence: 74%

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Huang

Nguyễn

2022

Preprint

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We derive a systematic and general method for parametrizing coarse-grained molecular models consisting of anisotropic particles from fine-grained (e.g. all-atom) models for condensed-phase molecular dynamics simulations. The method, which we call anisotropic force-matching coarse-graining (AFM-CG), is based on rigorous statistical mechanical principles, enforcing consistency between the coarse-grained and fine-grained phase-space distributions to derive equations for the coarse-grained forces, torques, masses, and moments of inertia in terms of properties of a condensed-phase fine-grained system. We verify the accuracy and efficiency of the method by coarse-graining liquid-state systems of two different anisotropic organic molecules, benzene and perylene, and show that the parametrized coarse-grained models more accurately describe properties of these systems than previous anisotropic coarse-grained models parametrized using other methods that do not account for finite-temperature and many-body effects on the condensed-phase coarse-grained interactions. The AFM-CG method will be useful for developing accurate and efficient dynamical simulation models of condensed-phase systems of molecules consisting of large, rigid, anisotropic fragments, such as liquid crystals, organic semiconductors, and nucleic acids.

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“…The density of alkane melt with a given chain length, N, at T ) 415 K and the atmospheric pressure was determined by interpolation over N between the corresponding densities of decane 35 and polyethylene. 36 The density of liquid hexane at T ) 415 K was taken from the experimental data 37 available at a pressure of approximately 15 kPa above the saturation pressure for this temperature.…”

Section: Resultsmentioning

confidence: 99%

Self-Consistent Molecular Theory of Polymers in Melts and Solutions

Livadaru

Kovalenko

2005

J. Phys. Chem. B

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We propose a self-consistent molecular theory of conformational properties of flexible polymers in melts and solutions. The method employs the polymer reference interaction site model for the intermolecular correlations and the Green function technique for the intramolecular correlations. We demonstrate this method on n-alkane molecules in different environments: water, hexane, and in melt, corresponding to poor, good, and theta condition, respectively. The numerical results of the intramolecular correlation function, the radius of gyration, and the characteristic ratio of a polymer chain are indicative of conformational changes from one environment to another and are in agreement with other findings in the literature. Scaling laws for the chain size with respect to the number of monomers are discussed. We show results for the intra- and intermolecular correlation functions and the medium-induced potential. We also extract the Kuhn length and the characteristic ratio for the infinite chain limit for melts. The latter is compared to the experimental results and computer simulation. The conformational free energy per monomer in different solvents is calculated. Our treatment can be generalized readily to other polymer-solvent systems, for example, those containing branched copolymers and polar solvents.

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Saturated liquid densities of benzene, cyclohexane, and hexane from 298.15 to 473.15 K

Cited by 45 publications

References 7 publications

Subpicosecond Solvation Response and Partial Viscosity Decoupling of Solute Diffusion in Ionic Acetamide Deep Eutectic Solvents: Fluorescence Up-Conversion and Fluorescence Correlation Spectroscopic Measurements

Subpicosecond Solvation Response and Partial Viscosity Decoupling of Solute Diffusion in Ionic Acetamide Deep Eutectic Solvents: Fluorescence Up-Conversion and Fluorescence Correlation Spectroscopic Measurements

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Self-Consistent Molecular Theory of Polymers in Melts and Solutions

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