Modified Benedict–Webb–Rubin Equation of State for the Modified Lennard-Jones Fluid

Asano, Yuta; Fuchizaki, Kazuhiro

doi:10.7566/jpsj.83.034601

Cited by 8 publications

(3 citation statements)

References 29 publications

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“…The S ref and the target's S are shown in figure 1(a) by the solid and dotted lines, respectively, whereas S resulting from the scale optimization according to the above prescription is delineated by a lighter line. The resulting ρ was 0.84, implying that the scheme could estimate the density with an accuracy of about 0.01 (which amounts to 0.017 g cc −1 when the argon parameter, 3.389 A ˚ σ = [18], is adopted). Note that the height of the first maximum was not important.…”

Section: Resultsmentioning

confidence: 97%

A new approach for estimating the density of liquids

Sakagami

Fuchizaki

Ohara

2016

J. Phys.: Condens. Matter

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We propose a novel approach with which to estimate the density of liquids. The approach is based on the assumption that the systems would be structurally similar when viewed at around the length scale (inverse wavenumber) of the first peak of the structure factor, unless their thermodynamic states differ significantly. The assumption was implemented via a similarity transformation to the radial distribution function to extract the density from the structure factor of a reference state with a known density. The method was first tested using two model liquids, and could predict the densities within an error of several percent unless the state in question differed significantly from the reference state. The method was then applied to related real liquids, and satisfactory results were obtained for predicted densities. The possibility of applying the method to amorphous materials is discussed.

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Section: Resultsmentioning

confidence: 97%

A new approach for estimating the density of liquids

Sakagami

Fuchizaki

Ohara

2016

J. Phys.: Condens. Matter

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“…For the substance with the potential given by eq , the parameters of the triple point were determined by different methods ,,− and equations of state of the liquid and solid phases in the stable and metastable regions were constructed. ,,, In ref , the parameters of the melting line were obtained from the condition of real (μ = μ s ) and mechanical ( p = p s ) equilibrium. At p ≈ 0, they found that T m * = 0.618, ρ m L * = 0.8288, ρ m S * = 0.9456, and Δ h m = 1.0339.…”

Section: Model and The Seeding Methodsmentioning

confidence: 99%

Diffusivity, Interfacial Free Energy, and Crystal Nucleation in a Supercooled Lennard-Jones Liquid

Tipeev,

Zanotto,

Rino

2018

J. Phys. Chem. C

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We carried out extensive molecular dynamics simulations of seeded crystallization in a Lennard-Jones liquid in a wide range of supercoolings under zero external pressure. The number of particles in the critical crystal nucleus, n *, the particle transport coefficient at the liquid/nucleus interface, , the crystal pressure, p s*, the crystal density, ρ s*, and the thermodynamic driving force, Δμ = p s*/ρ s*, were determined at 11 temperatures. We used the classical nucleation theory (CNT) to calculate the effective nucleus/liquid interfacial free energy, γe. The results of seeded crystallization fit rather well to those of a previous work on spontaneous crystallization and show that γe monotonically increases with temperature. Using the physical properties determined from the computer simulations: p s*, ρ s*, n *, , Δμ, and the equilibrium melting temperature, we calculated the steady-state crystal nucleation rates, J(T). The agreement with a value determined from spontaneous nucleation was excellent, demonstrating the validity of the CNT, as opposed to the often-reported colossal discrepancies between the theoretical and experimental values of nucleation rates. A key factor to explain this agreement is that we used correct, directly determined physical parameters. In this work, n *(T), Δμ(T), and obtained from the simulations were used instead of (fitted) average interfacial energy, calculated Δμ, and other approximations, such as viscosity or nucleation timelags, for the transport term in the analysis of experimental nucleation rates.

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“…Then, it is necessary to apply more complex equations of state that are polynomials with a large number of terms. Examples of such equations are the IAPWS-95 equations of state [5] and various forms or modifications of the Benedict-Webb-Rubin equations [6][7][8][9]. The IAPWS-95 equations are used to describe the thermodynamic properties of water and steam, while the Benedict-Webb-Rubin equations of state are applied to a wider range of working fluids and are among basic equations of the USA National Institute of Standards and Technology [10].…”

Section: Introductionmentioning

confidence: 99%

Development and Experimental Validation of Real Fluid Models for CFD Calculation of ORC and Steam Turbine Flows

et al. 2021

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The article describes an interpolation–analytical method of reconstruction of the IAPWS-95 equations of state and the modified Benedict–Webb–Rubin equations of state with 32 terms (mBWR32). The method enables us to provide the thermodynamic closure in 3D computational fluid dynamics (CFD) calculations of turbomachinery flows with real working media, such as steam and Organic Rankine Cycle (ORC) fluids. The described approach allows for the sufficient accuracy of 3D flow calculations and does not require a significant increase in computational cost over perfect gas calculations. The method is validated against experimental data from measurements and compared with computational results from the model using the Tammann equation of state. Three turbine blading systems are considered—a multi-stage configuration from a low-pressure cylinder of a large-power steam turbine and two ORC microturbines working with organic media HFE7100 and R227ea. The calculation results obtained using the described method of approximation of the IAPWS-95 and mBWR32 equations exhibit satisfactory agreement with the experimental data, considering pressures, temperatures and enthalpies in key sections, as well as turbine power and efficiency in a wide range of changing thermodynamic parameters. In contrast, the Tammann equation of state provides acceptable results only for relatively small changes of thermodynamic parameters.

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Modified Benedict–Webb–Rubin Equation of State for the Modified Lennard-Jones Fluid

Cited by 8 publications

References 29 publications

A new approach for estimating the density of liquids

A new approach for estimating the density of liquids

Diffusivity, Interfacial Free Energy, and Crystal Nucleation in a Supercooled Lennard-Jones Liquid

Development and Experimental Validation of Real Fluid Models for CFD Calculation of ORC and Steam Turbine Flows

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