Molar enthalpy increments for (0.5 H2O + 0.5 CH3OH) at temperatures up to 573.2 K and pressures up to 13.0 MPa

Wormald, C.J.; Yerlett, T.K

doi:10.1006/jcht.1999.0573

Cited by 8 publications

(3 citation statements)

References 23 publications

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“…Aqueous mixtures of methanol are investigated frequently in academia [38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57] and are of practical importance in industrial applications [58][59][60][61][62][63][64][65][66]. Depending on the application, different mixture properties are required for process design.…”

Section: Introductionmentioning

confidence: 99%

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Rahbari

Hens

Jamali

et al. 2018

Molecular Simulation

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The combination of the TraPPE and OPLS/2016 force fields with five water models, TIP3P, SPC/E, OPC, TIP4P/2005 and TIP4P/EW was used to compute mixing enthalpies, excess chemical potentials and activity coefficients of water and methanol. Excess chemical potentials and activity coefficients were computed in an expanded version of the NPT ensemble. We found the best agreement between experimental data for all the computed properties of water-methanol mixtures for the TIP4P/2005-TraPPE force fields. The performance of the spherical cutoff methods in MC and MD simulations was compared to the Ewald summation. The radial distribution functions obtained from the Ewald summation and the Damped-Shifted Force (DSF) method were in excellent agreement. Numerical artifacts appeared at the cutoff radius when the original Wolf method was used to calculate the electrostatic interactions. The calculated excess mixing enthalpies, excess chemical potentials, and activity coefficients of water and methanol obtained from the Wolf method were in good agreement with the DSF method. Our simulation results show that the numerical artifacts of the original Wolf method have little effect for energy calculations in aqueous methanol mixtures.

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Section: Introductionmentioning

confidence: 99%

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Rahbari

Hens

Jamali

et al. 2018

Molecular Simulation

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“…As far as we know from the papers devoted to exper imental studies of the thermodynamic properties of solutions Н 2 О-С n H 2n + 1 ОН [13][14][15][16][17][18][19][20][21], most of them were performed in a limited range of temperatures and compositions. The results obtained by different meth ods correlate poorly with one another.…”

Section: Introductionmentioning

confidence: 99%

Phase transformations in water-aliphatic alcohol binary systems

Bazaev

Базаев

2013

High Temp

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The parameters of liquid-vapor phase transitions p s , ρ s , T s and critical points p c , ρ c , T c were deter mined from the experimental data on the p, ρ, T, x dependences of aqueous solutions of aliphatic alcohols (methanol, ethanol, n propanol) that contain 0.2,0.5, and 0.8 mole fractions (x) of ethanol and correspond to single phase (gas, liquid), two phase, or subcritical areas. The dependence of the pressure of saturated vapor in solutions on the temperature and density was described by means of the expansion of the compressibility fac tor Z = p/RTρ m in powers of the density and temperature along the coexistence curve away from the critical point. The temperature dependence of the density of solutions along the coexistence curve and inside the critical area was fitted using the power functions of parameters ω ~ τ β i , τ = (T -T c )/T c and ω = (ρ l, v -ρ c )/ρ c .

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“…These agreed with steam tables to within (0.5%. In addition to measurements on pure alcohols, the calorimeter has been used to measure specific enthalpy increments for hexane (Wormald and Yerlett, 1985) and benzene (Vine and Wormald, 1991) and molar enthalpy increments for the equimolar mixtures (propanone + hexane) (Wormald and Yerlett, 1987;Al-Bizreh et al, 1988), (propanone + benzene) (Wormald and Yerlett, 1992), (methanol + water) (Wormald and Yerlett, 1999), and (ethanol + water) (Wormald and Vine, 2000).…”

Section: Introductionmentioning

confidence: 99%

Specific Enthalpy Increments for Pentan-1-ol at Temperatures up to 623.2 K and 10.1 MPa

Wormald

James

2000

J. Chem. Eng. Data

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Measurements of specific enthalpy increments for pentan-1-ol are reported. A countercurrent water-cooled flow calorimeter was used to measure 102 enthalpy increments over the temperature range 448.2 K to 623.2 K at pressures from 0.1 MPa up to 10.1 MPa. Extrapolation of the gas-phase measurements to zero pressure gave values in excellent agreement with pure component ideal gas enthalpies calculated by extrapolating data on lower alcohols. Values of the specific enthalpy of vaporization derived from the measurements are in agreement with other work and are well fitted by a modification of the Watson equation. A method for the calculation of the two-phase enthalpy−pressure envelope is described.

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Molar enthalpy increments for (0.5 H2O + 0.5 CH3OH) at temperatures up to 573.2 K and pressures up to 13.0 MPa

Cited by 8 publications

References 23 publications

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Phase transformations in water-aliphatic alcohol binary systems

Specific Enthalpy Increments for Pentan-1-ol at Temperatures up to 623.2 K and 10.1 MPa

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