The effect of temperature on the Lennard–Jones (6–12) pair potential function

Nasehzadeh, Asadollah; Mohseni, M; Azizi, Khaled

doi:10.1016/s0166-1280(02)00188-4

Cited by 23 publications

(17 citation statements)

References 28 publications

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“…These regressed parameters were within the range as expected of kerogens and clay minerals. The regressed parameter " fs /k of each adsorbent shows a good linear relationship with temperature, which agrees with the conclusion of Nasehzadeh et al (2002). Figures 2 and 3 illustrate the excessive adsorption of experimental data and SLD model results on kerogen and clay minerals, respectively.…”

Section: Simplified Local Density Adsorption Modelsupporting

confidence: 83%

Study of factors affecting shale gas adsorption by simplified local density-Peng–Robinson method

Guo

Zuo

et al. 2016

Energy Exploration & Exploitation

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Shale gas has become an important source of natural gas, and a significant portion of gas in the reservoir exists in an adsorbed state. Thus, knowledge of gas adsorption behavior is important to estimate original gas in place and shale gas production. In this paper, shale gas adsorption affecting factors which include temperature, pressure, pore type, and diameters were studied quantitatively and systematically using simplified local density model. It was found that the main affecting factors were temperature, pore type, diameter, and pressure; type I kerogen has the lowest and type III kerogen has the largest excess adsorption gas capacity; due to the interaction energy between gas molecules and pore wall molecules, gas has the highest local density near the pore wall and the lowest density in the middle of the pore under a certain pressure and temperature; the increment of gas density as temperature decreases near the pore wall is significant, but the bulk methane gas density shows a very small change due to temperature change; the ratio of excess adsorption gas to free gas declines and its rate slows down as pressure increases; when the pore diameter increased from 1.5 to 5 nm, the ratio of excess adsorption gas to the total gas amount decreases rapidly; the excess adsorption gas of type III kerogen takes up 89% of the total gas amount with diameter of 1.5 nm and takes 70% of the total gas amount with diameter increases to 5 nm; the excess adsorption gas of type I kerogen takes 71% of the total gas amount with diameter of 1.5 nm and takes up 43% of the total gas amount with diameter increases to 5 nm. Local gas density in different kinds of pores under different conditions also provided a way to calculate gas transport in pores that take adsorption gas into consideration.

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Section: Simplified Local Density Adsorption Modelsupporting

confidence: 83%

Study of factors affecting shale gas adsorption by simplified local density-Peng–Robinson method

Guo

Zuo

et al. 2016

Energy Exploration & Exploitation

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“…Optimization to best fit showed that the hard-sphere diameter of Hg°decreases by a factor of 7 ϫ 10 Ϫ11 cm/K. The interaction depth 12 /k of the hard spheres was also allowed to decrease linearly with temperature, as it has been shown by Nasehzadeh et al (2002). A behavior, that has been attributed to the higher kinetic energies of the atoms at higher temperature by this author.…”

Section: Discussionmentioning

confidence: 74%

“…A behavior, that has been attributed to the higher kinetic energies of the atoms at higher temperature by this author. Following Nasehzadeh et al (2002), we therefore also added a negative linear temperature dependency to the interaction depth parameter ( 1,2 /k ϭ 1,2°/ k ϩ [(d 1,2 /k)/dT] ϫ (T Ϫ 298.15) and optimized both temperature terms manually. All parameters and modifications are presented in Table 3.…”

Section: Discussionmentioning

confidence: 99%

Solubility of metallic mercury in octane, dodecane and toluene at temperatures between 100°C and 200°C

Miedaner

Migdisov

Williams‐Jones

2005

Geochimica et Cosmochimica Acta

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“…Although the authors manage to optimize the computation time, this method is based on the molecular statics (MS) and not on the MD. Instead, Nasehzadeh et al, [ 4 ] reevaluated the adjustment parameters of the Lennard-Jones potential and improve the calculation of the thermodynamic properties of liquids. They used the Chandler-Week-Andersen perturbation theory, which provides a precise analytical expression and allows determining that both σ and ε can be expressed as a linear function of temperature.…”

Section: Introductionmentioning

confidence: 99%

Temperature-dependent potential for the molecular dynamics of the superionic conductor β-PbF2

López

Diosa

García

et al. 2022

Heliyon

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The effect of temperature on the Lennard–Jones (6–12) pair potential function

Cited by 23 publications

References 28 publications

Study of factors affecting shale gas adsorption by simplified local density-Peng–Robinson method

Study of factors affecting shale gas adsorption by simplified local density-Peng–Robinson method

Solubility of metallic mercury in octane, dodecane and toluene at temperatures between 100°C and 200°C

Temperature-dependent potential for the molecular dynamics of the superionic conductor β-PbF2

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