scholarly journals Extension of the Lennard-Jones potential: Theoretical investigations into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using many-body interaction expansions

2006 ◽  
Vol 73 (6) ◽  
Author(s):  
Peter Schwerdtfeger ◽  
Nicola Gaston ◽  
Robert P. Krawczyk ◽  
Ralf Tonner ◽  
Gloria E. Moyano
Keyword(s):  
Rare Gas ◽  
Lennard Jones Potential ◽  
Many Body ◽  
Crystal Lattices ◽  
Jones Potential ◽  
Body Interaction ◽  
Lennard Jones ◽  
Theoretical Investigations ◽  
Gas Clusters ◽  
Rare Gas Clusters

A continuum approximation of the rare-gas liquids

1994 ◽  
Vol 72 (5-6) ◽  
pp. 206-209
Author(s):  
P. Mohazzabi ◽  
Timothy H. Popadic
Keyword(s):  
Nearest Neighbors ◽  
Potential Energy Function ◽  
Heat Of Fusion ◽  
Continuum Approximation ◽  
Rare Gas ◽  
Lennard Jones Potential ◽  
Neutron Diffraction Data ◽  
Jones Potential ◽  
Latent Heat Of Fusion ◽  
Lennard Jones

Potential energies and the number of nearest neighbors in liquid neon, argon, krypton, and xenon are calculated using a continuum approximation and the Lennard–Jones potential energy function. The number of nearest neighbors obtained in this way compare very well to those obtained from the neutron diffraction data. The potential energies are used to calculate the latent heat of fusion for these elements, which are in excellent agreement with the experimental data in all cases.

Planar Defects on (112) in BCC Crystals

2007 ◽  
Vol 567-568 ◽  
pp. 69-72 ◽  
Author(s):  
Andriy Ostapovets ◽  
Václav Paidar
Keyword(s):  
Crystal Lattice ◽  
Crystal Structures ◽  
Stacking Faults ◽  
Lattice Stability ◽  
Lennard Jones Potential ◽  
Many Body ◽  
Planar Defects ◽  
Jones Potential ◽  
Lennard Jones ◽  
The Stability

The parameters of exponential many-body Finnis-Sinclair potentials corresponding to qualitatively different crystal lattice stability were selected and their behaviour was studied. Furthermore, a model with pairwise Lennard-Jones potential was also considered. The attention was paid to the stability of different crystal structures and the properties of simple interfaces such as stacking faults and twin boundaries were investigated.

scholarly journals Inferring Single-Cell 3D Chromosomal Structures Based on the Lennard-Jones Potential

2021 ◽  
Vol 22 (11) ◽  
pp. 5914
Author(s):  
Mengsheng Zha ◽  
Nan Wang ◽  
Chaoyang Zhang ◽  
Zheng Wang
Keyword(s):  
Single Cell ◽  
Loss Function ◽  
Gaussian Function ◽  
Three Dimensional ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Cubic Lattice ◽  
Lennard Jones ◽  
3D Fish ◽  
Well Depth

Reconstructing three-dimensional (3D) chromosomal structures based on single-cell Hi-C data is a challenging scientific problem due to the extreme sparseness of the single-cell Hi-C data. In this research, we used the Lennard-Jones potential to reconstruct both 500 kb and high-resolution 50 kb chromosomal structures based on single-cell Hi-C data. A chromosome was represented by a string of 500 kb or 50 kb DNA beads and put into a 3D cubic lattice for simulations. A 2D Gaussian function was used to impute the sparse single-cell Hi-C contact matrices. We designed a novel loss function based on the Lennard-Jones potential, in which the ε value, i.e., the well depth, was used to indicate how stable the binding of every pair of beads is. For the bead pairs that have single-cell Hi-C contacts and their neighboring bead pairs, the loss function assigns them stronger binding stability. The Metropolis–Hastings algorithm was used to try different locations for the DNA beads, and simulated annealing was used to optimize the loss function. We proved the correctness and validness of the reconstructed 3D structures by evaluating the models according to multiple criteria and comparing the models with 3D-FISH data.

Size and temporal dependence of the metastable decay probabilities of ionized rare gas clusters

1992 ◽  
Vol 96 (5) ◽  
pp. 3624-3627 ◽  
Author(s):  
Y. Ji ◽  
M. Foltin ◽  
C. H. Liao ◽  
T. D. Märk
Keyword(s):  
Rare Gas ◽  
Temporal Dependence ◽  
Metastable Decay ◽  
Gas Clusters ◽  
Rare Gas Clusters
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