Static and Restricted Rigid Rotor Configurations of Three Classical 12-6-Lennard-Jones Particles

Rupp, Florian

doi:10.1007/s00601-015-0958-z

Cited by 1 publication

(2 citation statements)

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“…The second part on the right side of the equation is the Coulomb function, which calculates the electrostatic interaction energy of i and j charge group and the charge of the atom, respectively, ε 0 (C 2 /kJ m) is the vacuum dielectric constant. 31 In this paper, the potential energy of long-range electrostatic interaction is obtained by Ewald addition method, and the LJ potential energy parameters are described by Lorentz-Berthelot (LB) mixed rules, whose expressions are as follows: Equations ( 8) and ( 9):…”

Section: Grand Canonical Monte Carlo Simulationmentioning

confidence: 99%

“…The fluid–solid interaction energy is usually described by the LJ potential energy and Coulomb function, whose potential energy model is as follows:

u_{italicij} (r_{ij}) = 4 ε_{italicij} [{((), \frac{σ_{ij}}{r_{ij}})}^{12} - {((), \frac{σ_{ij}}{r_{ij}})}^{6}] + \frac{q_{i} q_{j}}{4 {italicπε}_{0} r_{italicij}},

where the first part on the right side of the equation is the 12‐6 Lennard‐Jones (12‐6 LJ) function, used to calculate the Van der Waals interaction energy. The second part on the right side of the equation is the Coulomb function, which calculates the electrostatic interaction energy of i and j charge group and the charge of the atom, respectively,

ε_{0}

(C 2 /kJ m) is the vacuum dielectric constant 31 . In this paper, the potential energy of long‐range electrostatic interaction is obtained by Ewald addition method, and the LJ potential energy parameters are described by Lorentz‐Berthelot (LB) mixed rules, whose expressions are as follows: Equations () and ():

ε_{italicij} = \sqrt{ε_{italicii} ε_{italicij}},

σ_{italicij} = \frac{σ_{italicii} + σ_{italicjj}}{2} .

…”

Section: Simulation Detailsmentioning

confidence: 99%

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Effect analysis of temperature and initial water content on the adsorption and separation of VOCs by ZIF‐8 based on molecular simulation

Li,

Zheng,

Huang

et al. 2024

J of Applied Polymer Sci

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Volatile organic compounds (VOCs) have seriously polluted the atmospheric environment and caused harmful effects on human beings, so it is imperative to control oil vapor emissions. Metal organic framework materials, as one of the porous materials, have a good application prospect in the field of gas adsorption separation. In this paper, the effects of temperature and initial water content (IWC) on the adsorption properties of methane (CH4), ethane (C2H6), ethylene (C2H4), propane (C3H8), and propylene (C3H6) by ZIF‐8 were studied by combining the large gauge Monte Carlo (GCMC) and ideal adsorption solution theory. The results show that the higher the temperature is, the lower the adsorption capacity is, the higher the threshold pressure is, and the single molecule interaction energy changes little with temperature. But pore volume is still the main influencing factor. The IWC also reduces the saturated adsorption capacity. Preloaded water molecules can enhance the electrostatic interaction at low pressure, thus affecting the adsorption heat and interaction energy of single molecules. Overall, these findings provide valuable mechanistic insights into the effects of temperature and IWC on the adsorption properties of ZIF‐8 for VOCs.

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Section: Grand Canonical Monte Carlo Simulationmentioning

confidence: 99%

“…The fluid–solid interaction energy is usually described by the LJ potential energy and Coulomb function, whose potential energy model is as follows: