Modeling heat capacity of saturated hydrocarbon in liquid phase over a wide range of temperature and pressure

Liu, Yu; He, Xin; Zhao, Xiaoming; Wang, Xiaopo; Zheng, Xiong

doi:10.1016/j.molliq.2020.114068

Cited by 13 publications

(4 citation statements)

References 73 publications

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Section: Introductionmentioning

confidence: 99%

“…Due to the huge number of isomers of alkanes, determining the physicochemical properties of all compounds experimentally is an impossible task, so it is very meaningful to establish an estimation method. Until now, people have gradually established many valuable estimation methods, 1 − 95 such as (i) group-contribution (GC) methods, 4 , 9 , 18 , 37 , 54 , 55 , 70 , 86 (ii) estimating one physicochemical property from that of other compounds, 1 , 2 , 8 , 14 , 16 , 17 , 19 , 20 , 22 , 24 , 36 , 39 , 45 , 48 , 57 , 64 − 66 , 74 , 75 , 78 , 85 , 89 (iii) liquid equations of states (EoS)-based methods, 3 , 5 , 7 , 11 , 13 , 21 , 25 , 26 , 31 , 34 , 40 , 41 , 46 , 47 , 49 − 51 , 53 , 61 , 88 , 90 − 92 and (iv) quantitative structure–property relationships (QSPRs). 15 , 30 , 38 , 42 , 44 , 52 , 56 , 59 , 60 ...…”

Section: Introductionmentioning

confidence: 99%

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New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes

Cao

2023

ACS Omega

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Changes in various physicochemical properties (P (n) ) of noncyclic alkanes can be roughly classified as linear and nonlinear changes. In our previous study, the NPOH equation was proposed to express nonlinear changes in the properties of organic homologues. Until now, there has been no general equation to express nonlinear changes in the properties of noncyclic alkanes involving linear and branched alkane isomers. This work, on the basis of NPOH equation, proposes a general equation to express nonlinear changes in the physicochemical properties of noncyclic alkanes, including a total of 12 properties, boiling point, critical temperature, critical pressure, acentric factor, heat capacity, liquid viscosity, and flash point, named as the "NPNA equation", as follows: ln(P, where a, b, c, and f are coefficients, and P (n) represents the property of the alkane with n carbon atom number. n, S CNE , ΔAOEI, and ΔAIMPI are number of carbon atoms, sum of carbon number effects, average odd− even index difference, and average inner molecular polarizability index difference, respectively. The obtained results show that various nonlinear changes in the properties of noncyclic alkanes can be expressed by the NPNA equation. Nonlinear and linear change properties of noncyclic alkanes can be correlated with four parameters, n, S CNE , ΔAOEI, and ΔAIMPI. The NPNA equation has the advantages of uniform expression, usage of fewer parameters, and high estimation accuracy. Furthermore, using the above four parameters, a quantitative correlation equation can be established between any two properties of noncyclic alkanes. Employing the obtained equations as model equations, the property data of noncyclic alkanes, involving 142 critical temperatures, 142 critical pressures, 115 acentric factors, 116 flash points, 174 heat capacities, 142 critical volumes, and 155 gas enthalpies of formation, a total of 986 values, were predicted, which have not be experimentally measured. NPNA equation not only can provide a simple and convenient estimation or prediction method for the properties of noncyclic alkanes but also can provide new perspectives for studying quantitative structure−property relationships of branched organic compounds.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes

Cao

2023

ACS Omega

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“…In academia, on one hand, heat capacity can be used to test the performance limits of an equation of state (EoS) . On the other hand, equations of state (EoS) are also effective tools for calculating the heat capacity of fluids, and many relevant studies have been performed in the literature. − In our previous work, the performances of different EoS for heat capacity were reviewed, and the accuracies of the calculated heat capacity for several associating and nonassociating fluids using the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) and the Cubic-Plus-Association (CPA) EoS were compared and analyzed. The results indicate that CPA may have a worse performance for heat capacity of nonassociating fluids than PC-SAFT, but it still gives relatively low AAD with an overall value of 2.25%.…”

Section: Introductionmentioning

confidence: 99%

Quantification of Dipolar Contribution and Modeling of Green Polar Fluids with the Polar Cubic-Plus-Association Equation of State

Zhu

Liu

et al. 2021

ACS Sustainable Chem. Eng.

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Water, alcohols, ketones, esters, and ionic liquids are usually ranked as green solvents. There is still no consensus how to model these substances in the best manner due to their strong polarities. In this work, with a newly developed polar Cubic-Plus-Association equation of state (PCPA EoS), the influence of the dipole–dipole interaction on thermophysical properties is investigated for associating fluids (water and alcohols), polar nonassociating fluids (hydrogen sulfide, ketones, and esters), and ionic liquids. Special attention is paid to the heat capacity, which is difficult to model as a so-called second-order derivative property. The correlation capabilities of PCPA and CPA are first compared for vapor pressure, liquid density, and heat capacity for a primary evaluation of the dipole–dipole interaction. Then the contributions to residual heat capacity are estimated and compared for the individual terms of PCPA reflecting different molecular interactions. It is found that the contributions from the dipole–dipole interaction are negligible for associating compounds, while they are very important for both polar nonassociating fluids and ionic liquids as accurate heat capacities can be correlated only after they are counted in the model.

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“…Today, the main sources of power generation are fossil fuels, which cause serious environmental problems like global warming caused by the emission of CO 2 , acid rain lead by the emission of SO 2 , and so forth. − In order to tackle this urgent situation, renewable fuels have attracted more and more attention from both academic and industrial areas. Biodiesel, which has attracted much attention from the academic community, has been recently developed and popularized by many countries .…”

Section: Introductionmentioning

confidence: 99%

Experimental Studies of Thermal Conductivity of Three Biodiesel Compounds: Methyl Pentanoate, Methyl Octanoate, and Methyl Decanoate

Zheng

Bao

et al. 2021

J. Chem. Eng. Data

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Biodiesels are mainly composed of fatty acid methyl esters (FAMEs). Before using them for industrial applications, it is essential to study the thermophysical properties of FAMEs. Thermal conductivity of fuels is required in many processes, such as design of heat exchangers and biodiesel combustion modeling. Thus, it is of great significance to acquire accurate experimental data for obtaining accurate thermal conductivity data of FAMEs. In this work, thermal conductivities of methyl pentanoate (MeC5:0), methyl octanoate (MeC8:0), and methyl decanoate (MeC10:0) were measured using a transient hot-wire setup in a wide temperature and pressure range. The measured temperature and pressure regions are from 293.15 to 523.15 K and 0.1 to 15 MPa, respectively. The experimental data were fitted into a dimensionless polynomial. Absolute average deviations and maximum deviations are 0.33 and 1.40% for MeC5:0, 0.25 and 0.86% for MeC8:0, and 0.25 and 1.05% for MeC10:0, respectively. Comparisons between this work and literature were carried out, and a good agreement was found between our data and literature data. Furthermore, three predictive models were used to describe the present data.

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Modeling heat capacity of saturated hydrocarbon in liquid phase over a wide range of temperature and pressure

Cited by 13 publications

References 73 publications

New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes

New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes

Quantification of Dipolar Contribution and Modeling of Green Polar Fluids with the Polar Cubic-Plus-Association Equation of State

Experimental Studies of Thermal Conductivity of Three Biodiesel Compounds: Methyl Pentanoate, Methyl Octanoate, and Methyl Decanoate

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