Phase equilibrium calculation with a local composition model based on Lennard-Jones potential

1996 ◽  
Vol 125 (1-2) ◽  
pp. 13-20 ◽  
Author(s):  
Hiroshi Inomata ◽  
Norihiko Nakabayashi ◽  
Shozaburo Saito
Keyword(s):  
Phase Equilibrium ◽  
Lennard Jones Potential ◽  
Equilibrium Calculation ◽  
Local Composition ◽  
Jones Potential ◽  
Lennard Jones ◽  
Model Based ◽  
Local Composition Model

scholarly journals The Size and Shape Effects on the Melting Point of Nanoparticles Based on the Lennard-Jones Potential Function

Nanomaterials ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 2916
Author(s):  
Anwar Al Al Rsheed ◽  
Saad Aldawood ◽  
Omar M. Aldossary
Keyword(s):  
Melting Point ◽  
Potential Function ◽  
Lennard Jones Potential ◽  
Spherical Nanoparticles ◽  
Melting Points ◽  
Jones Potential ◽  
Lennard Jones ◽  
Model Based ◽  
Shape Effects ◽  
Experimental Values

A model is proposed to calculate the melting points of nanoparticles based on the Lennard-Jones (L-J) potential function. The effects of the size, the shape, and the atomic volume and surface packing of the nanoparticles are considered in the model. The model, based on the L-J potential function for spherical nanoparticles, agrees with the experimental values of gold (Au) and lead (Pb) nanoparticles. The model, based on the L-J potential function, is consistent with Qi and Wang’s model that predicts the Gibbs-Thompson relation. Moreover, the model based on the non-integer L-J potential function can be used to predict the melting points of nanoparticles.

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.

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