The Relationship between Lennard-Jones (12-6) and Morse Potential Functions

2003 ◽  
Vol 58 (11) ◽  
pp. 615-617 ◽  
Author(s):  
Teik-Cheng Lim
Keyword(s):  
Morse Potential ◽  
Morse Function ◽  
Van Der Waals ◽  
Potential Functions ◽  
Van Der Waals Interactions ◽  
Mathematical Relationship ◽  
Lennard Jones ◽  
The Relationship

The most commonly used potentials for van der Waals interactions are the Exponential-6 and the Lennard-Jones (12-6) potential. In this paper a correlation between them is described. The Morse function, which is normally applied for quantifying 2-body interactions, has been adopted in one software. This paper deals with the validity of the Morse function for non-bonded interactions by means of obtaining a relationship between the Morse and the Lennard-Jones (12-6) potential functions. An approximate and an exact mathematical relationship is demonstrated to exist between these two potentials.

Crystal Structures of Two New Cyclosporin Clathrates

2000 ◽  
Vol 65 (12) ◽  
pp. 1950-1958 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Alexandr Jegorov
Keyword(s):  
Crystal Structures ◽  
Methyl Ether ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Solvent Molecules ◽  
Butyl Methyl Ether

Two isomorphous clathrates formed by dihydrocyclosporin A or cyclosporin V with tert-butyl methyl ether are reported and compared with the structures of related P21-symmetry cyclosporin clathrates. The cyclosporin molecules in both structures are associated via van der Waals interactions forming cavities occupied by solvent molecules (cyclosporin : tert-butyl methyl ether is 1 : 2).

Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex

2021 ◽  
Vol 154 (12) ◽  
pp. 124306
Author(s):  
Tao Lu ◽  
Daniel A. Obenchain ◽  
Jiaqi Zhang ◽  
Jens-Uwe Grabow ◽  
Gang Feng
Keyword(s):  
Spectroscopic Study ◽  
Disulfide Bond ◽  
Van Der Waals ◽  
Van Der Waals Interactions

Carnivore Size and Quaternary Climatic Change in Southern Africa

1986 ◽  
Vol 26 (1) ◽  
pp. 153-170 ◽  
Author(s):  
Richard G. Klein
Keyword(s):  
South Africa ◽  
Southern Africa ◽  
Late Quaternary ◽  
Geochemical Data ◽  
Mathematical Relationship ◽  
Carnivore Species ◽  
Quantitative Estimates ◽  
The Relationship ◽  
Problematic Aspect ◽  
Cool Conditions

The relationship between carnassial length and latitude south is analyzed for 17 African carnivore species to determine if individuals tend to be larger in cooler climates, as predicted by Bergmann's Rule. With modern data in support, middle and late Quaternary temperatures might then be inferred from mean carnassial length in fossil samples, such as those from Equus Cave, Elandsfontein, Sea Harvest. Duinefontein, and Swartklip in the Cape Province of South Africa. One problematic aspect of the study is the use of carnassial length and latitude as necessary but imperfect substitutes for body size and temperature, respectively. For some species, another difficulty is the relatively small number of available modern specimens, combined with their uneven latitudinal spread. Still, in 14 of the species, carnassial length does tend to increase with latitude south, while mean carnassial length in the same species tends to be greater in those fossil samples which accumulated under relatively cool conditions, as inferred from sedimentologic, palynological, or geochemical data. Given larger modern samples from a wide variety of latitudes, refinement of the mathematical relationship between carnassial length and latitude in various species may even permit quantitative estimates of past temperatures in southern Africa.

scholarly journals Microscopic evidence of strong interactions between chemical vapor deposited 2D MoS2 film and SiO2 growth template

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Woonbae Sohn ◽  
Ki Chang Kwon ◽  
Jun Min Suh ◽  
Tae Hyung Lee ◽  
Kwang Chul Roh ◽  
...  
Keyword(s):  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Spherical Aberration ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
Interface Layer ◽  
Van Der Waals Interactions ◽  
Strong Interactions ◽  
Transition Electron Microscopy ◽  
Oxide Substrates

AbstractTwo-dimensional MoS2 film can grow on oxide substrates including Al2O3 and SiO2. However, it cannot grow usually on non-oxide substrates such as a bare Si wafer using chemical vapor deposition. To address this issue, we prepared as-synthesized and transferred MoS2 (AS-MoS2 and TR-MoS2) films on SiO2/Si substrates and studied the effect of the SiO2 layer on the atomic and electronic structure of the MoS2 films using spherical aberration-corrected scanning transition electron microscopy (STEM) and electron energy loss spectroscopy (EELS). The interlayer distance between MoS2 layers film showed a change at the AS-MoS2/SiO2 interface, which is attributed to the formation of S–O chemical bonding at the interface, whereas the TR-MoS2/SiO2 interface showed only van der Waals interactions. Through STEM and EELS studies, we confirmed that there exists a bonding state in addition to the van der Waals force, which is the dominant interaction between MoS2 and SiO2. The formation of S–O bonding at the AS-MoS2/SiO2 interface layer suggests that the sulfur atoms at the termination layer in the MoS2 films are bonded to the oxygen atoms of the SiO2 layer during chemical vapor deposition. Our results indicate that the S–O bonding feature promotes the growth of MoS2 thin films on oxide growth templates.

Concisely modularized assembling of graphene-based thin films with promising electrode performance

2019 ◽  
Vol 3 (7) ◽  
pp. 1462-1470 ◽  
Author(s):  
Weiwei Wei ◽  
Rohit L. Vekariy ◽  
Chuanting You ◽  
Yafei He ◽  
Ping Liu ◽  
...  
Keyword(s):  
Thin Films ◽  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Double Layer ◽  
Van Der Waals ◽  
Cellulose Nanofibers ◽  
Van Der Waals Interactions ◽  
Electrode Performance ◽  
Reduced Graphene

Highly dense thin films assembled from cellulose nanofibers and reduced graphene oxide via van der Waals interactions to realize ultrahigh volumetric double-layer capacitances.

A comparison between approaches for the calculation of van der Waals interactions in flotation systems

2021 ◽  
Vol 167 ◽  
pp. 106804
Author(s):  
C. Weber ◽  
P. Knüpfer ◽  
M. Buchmann ◽  
M. Rudolph ◽  
U.A. Peuker
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Interactions

Relations between Varshni and Morse potential energy parameters

Open Physics ◽  
2009 ◽  
Vol 7 (1) ◽  
Author(s):  
Teik-Cheng Lim ◽  
Rajendra Udyavara
Keyword(s):  
Potential Energy ◽  
Force Constant ◽  
Morse Potential ◽  
Morse Function ◽  
Energy Integral ◽  
Equal Energy ◽  
Molecular Force ◽  
Parameter Conversion ◽  
Bond Stretching ◽  
Small Change

AbstractA set of relationships between the Morse and Varshni potential functions for describing covalent bondstretching energy has been developed by imposing equal force constant and equal energy integral. In view of the extensive adoption of Morse function in molecular force fields, this paper suggests two sets of parameter conversions from Varshni to Morse. The parameter conversion based on equal force constant is applicable for small change in bond length, while the parameter conversion based on equal energy integral is more applicable for significant bond-stretching. Plotted results reveal that the Varshni potential function is more suitable for describing hard bonds rather than soft bonds.

scholarly journals 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2012 ◽  
Vol 68 (6) ◽  
pp. o1923-o1923
Author(s):  
Ju Liu ◽  
Zhi-Qiang Cai ◽  
Yang Wang ◽  
Yu-Li Sang ◽  
Li-Feng Xu
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Planar Systems

In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo[1,5-a]pyrimidine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichlorophenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluorophenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals interactions. A Cl...Cl interaction of 3.475 (3) Å also occurs.

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