Lennard-Jones 12 : 6 parameters for ten small molecules

Clifford, Anthony A.; Gray, Peter; Platts, Norman

doi:10.1039/f19777300381

Cited by 52 publications

(17 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The parameters we used for the energy well depth Xe-Xe and the typical interatomic distance Xe-Xe were 0.021 eV and 4.0 Å, respectively. 30,31 The interactions between Xe atoms and the Al and O atoms constituting the substrate were then described by a modified Lennard-Jones potential type of the form,…”

Section: A Potentialsmentioning

confidence: 99%

Atomistic study of xenon crystal growth via low-temperature atom beam deposition

2010

View full text Add to dashboard Cite

We studied theoretically the deposition of Xe atoms on a sapphire substrate and the subsequent growth of ordered Xe phases via the low-temperature atom beam deposition method. This chemical synthesis method ͓D. Fischer and M. Jansen, J. Am. Chem. Soc. 41, 1755 ͑2002͔͒ is particularly suitable for synthesizing metastable solid compounds. The modeling procedure consisted of several steps, where we used empirical potentials to model the interactions within the substrate, the Xe-Xe interactions in the gas phase and the solid, and the interactions between the Xe atoms and the substrate. In a first step, we established that under the experimental conditions, no Xe clusters formed in the gas phase, and thus the deposition could be described by the adsorption of single Xe atoms on the substrate at low temperatures. Next, we simulated the Xe deposition process and we studied the growth mode depending on various synthesis parameters such as the deposition rate and the temperature of the substrate. Finally, the deposited Xe layers were tempered and the structure of the resulting compound was analyzed. We studied the establishment of locally ordered regions as a function of time, both during the deposition and the tempering. We observed that the final configuration was always crystalline, although defects such as stacking faults and dislocations were likely to form. The occurrence of different growth modes and the formation of defects were explained by studying diffusion and adsorption processes on the surface of both the substrate and the depositing phase.

show abstract

Section: A Potentialsmentioning

confidence: 99%

Atomistic study of xenon crystal growth via low-temperature atom beam deposition

2010

View full text Add to dashboard Cite

show abstract

“…The well depth ⑀ ii and diameter ii for Ar, Kr, and CH 4 are given in Ref. 35. Figure 4 shows the dependence of ArCH 4 liquid and solid Gibbs free energies per particle G / N on the composition x CH 4 at pressure P = 1 atm and different temperatures Figure 5 shows the temperature-composition ͑T-x͒ phase diagram for the ArCH 4 mixture system, along with the simulation results.…”

Section: B the Lj Mixturesmentioning

confidence: 99%

Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures

Warshavsky

Song

2008

The Journal of Chemical Physics

View full text Add to dashboard Cite

Free energies and correlation functions of liquid and solid hard-sphere (HS) mixtures are calculated using the fundamental measure density functional theory. Using the thermodynamic perturbation theory the free energies of solid and liquid Lennard-Jones (LJ) mixtures are obtained from correlation functions of HS systems within a single theoretical approach. The resulting azeotrope- and spindle-type solid-liquid phase diagrams of HS and LJ binary mixtures are in good agreement with the corresponding ones from computer simulations.

show abstract

“…(1) Lennard-Jones potential (Clifford et al 1977 (3) Exponential repulsive potential (Devoto 1973 (~2)) :…”

Section: Interaction Potentials and Collision Integralsmentioning

confidence: 99%

Critical analysis of viscosity data of thermal argon plasmas at atmospheric pressure

Chen¹,

Heberlein²,

Pfender³

1996

Plasma Chem Plasma Process

View full text Add to dashboard Cite

Lennard-Jones 12 : 6 parameters for ten small molecules

Abstract: Values for Lennard-Jones temperatures between 200 and parameters, calculated from recently measured viscosity data for 500 K, are reported for ten small molecules.

Cited by 52 publications

References 0 publications

Atomistic study of xenon crystal growth via low-temperature atom beam deposition

Atomistic study of xenon crystal growth via low-temperature atom beam deposition

Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures

Critical analysis of viscosity data of thermal argon plasmas at atmospheric pressure

Contact Info

Product

Resources

About