Determination of vibrational level spacings of van der waals molecules from the Lennard-Jones potential

1977 ◽  
Vol 47 (2) ◽  
pp. 225-230 ◽  
Author(s):  
Hyung Kyu Shin
Keyword(s):  
Vibrational Level ◽  
Van Der Waals ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Van Der Waals Molecules ◽  
Lennard Jones

Estimation of Van der Waals Interaction Using FTIR Spectroscopy

2015 ◽  
Vol 1123 ◽  
pp. 61-64 ◽  
Author(s):  
Masturi ◽  
Sunarno
Keyword(s):  
Ftir Spectroscopy ◽  
Van Der Waals ◽  
Lennard Jones Potential ◽  
Polymeric Binder ◽  
Analysis Method ◽  
Band Shift ◽  
Jones Potential ◽  
Lennard Jones ◽  
Anharmonic Vibration ◽  
Vdw Interaction

Van der Waals (vdW) interaction is one of the important properties in the composite. The usual measurement used to investigate the vdW interaction between filler and polymeric binder is FTIR spectroscopy where the result obtained is the band shift appearance, however, it has not been used yet to estimate the vdW magnitude. Using the Lennard-Jones potential, we developed a new analysis method to obtain approximately its magnitude and further the distance between filler atoms and polymeric group. We used our model proposed to several data reported by some authors, and interestingly we also found an appearance of anharmonic vibration of the atoms.

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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