scholarly journals Molecular Dynamics of the Phase Transition in Deuteroammonium Chloride

1984 ◽  
Vol 37 (1) ◽  
pp. 67
Author(s):  
Sadhana Pandey ◽  
SK Trikha
Keyword(s):  
Phase Transition ◽  
Rotational Behaviour ◽  
Lennard Jones Potential ◽  
Simulation Studies ◽  
Repulsive Potential ◽  
Jones Potential ◽  
Lennard Jones ◽  
Different Types ◽  
Before And After ◽  
Computer Simulation Studies

Computer simulation studies have been made to investigate the phase transition in ND4CI at low temperature. Two different types of potential have been used to represent the interaction between NDt and CI-: (i) the Lennard Jones potential and (ii). the twelfth inverse power or r -12 repulsive potential. The present study reveals the occurrence of a phase transition in N-D4CI in a well-defined region. The Lennard Jones potential appears to be more appropriate in depicting the two welldefined phases known as II and III in the literature. The energy pattern curves obtained in this study give us the nature of the rotational behaviour of ND:' before and after the transition at 249 K. The libration frequency of the NDt ion is estimated to be of the order of 130 em-1.

scholarly journals Computer Simulation Studies of the Phase Transition in Compressible Deuteroammonium Chloride

1985 ◽  
Vol 38 (5) ◽  
pp. 733
Author(s):  
Sadhana Pandey ◽  
SK Trikha
Keyword(s):  
Phase Transition ◽  
Computer Simulation ◽  
Dynamical Behaviour ◽  
Simulation Technique ◽  
Simulation Studies ◽  
Lennard Jones ◽  
Nearest Neighbours ◽  
Computer Simulation Technique ◽  
Computer Simulation Studies

The effects of pressure on the dynamical behaviour of an ND t ion near the A transition under the influence of its nearest neighbours in deuteroammonium chloride have been studied by using the computer simulation technique. The well-known Lennard Jones (6-12) potential is used as the representative interaction between ND t and CI-. The libration frequency of the ND t ion is estimated to be approximately 130 and 145 cm -1 at pressures of 1 atm and 3 kbar respectively.

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.

Vibrational Relaxation with a Lennard‐Jones Potential

1967 ◽  
Vol 47 (7) ◽  
pp. 2491-2494 ◽  
Author(s):  
Bruce Hartmann ◽  
Zaka I. Slawsky
Keyword(s):  
Vibrational Relaxation ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones
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