scholarly journals Localized fluidity modes and the topology of the constant-potential-energy hypersurfaces of Lennard-Jones matter

1986 ◽  
Vol 33 (1) ◽  
pp. 262-268 ◽  
Author(s):  
R. M. J. Cotterill ◽  
J. U. Madsen
Keyword(s):  
Potential Energy ◽  
Lennard Jones ◽  
Constant Potential

PREDICTION OF THE TRANSPORT PROPERTIES OF SF6 WITH O2, CO2, CF4, N2 AND CH4 MIXTURES AT LOW DENSITY BY THE INVERSION METHOD (PART II)

2004 ◽  
Vol 03 (01) ◽  
pp. 69-90 ◽  
Author(s):  
BEHZAD HAGHIGHI ◽  
ALIREZA HASSANI DJAVANMARDI ◽  
MOHAMAD MEHDI PAPARI ◽  
MOHSEN NAJAFI
Keyword(s):  
Potential Energy ◽  
Diffusion Coefficients ◽  
Potential Energy Function ◽  
Model Potential ◽  
Inversion Method ◽  
Low Density ◽  
Initial Model ◽  
Lennard Jones ◽  
Inversion Procedure ◽  
And Diffusion

Viscosity and diffusion coefficients for five equimolar binary gas mixtures of SF 6 with O 2, CO 2, CF 4, N 2 and CH 4 gases are determined from the extended principle of corresponding states of viscosity by the inversion technique. The Lennard–Jones 12-6 (LJ 12-6) potential energy function is used as the initial model potential required by the technique. The obtained interaction potential energies from the inversion procedure reproduce viscosity within 1% and diffusion coefficients within 5%.

On zero stiffness

2013 ◽  
Vol 228 (10) ◽  
pp. 1701-1714 ◽  
Author(s):  
Mark Schenk ◽  
Simon D Guest
Keyword(s):  
Potential Energy ◽  
Neutral Stability ◽  
External Work ◽  
Elastic Deformations ◽  
Analysis And Design ◽  
Methods Of Analysis ◽  
Constant Potential ◽  
Working Principle

Zero-stiffness structures have the remarkable ability to undergo large elastic deformations without requiring external work. Several equivalent descriptions exist, such as (i) continuous equilibrium, (ii) constant potential energy, (iii) neutral stability and (iv) zero stiffness. Each perspective on zero stiffness provides different methods of analysis and design. This paper reviews the concept of zero stiffness and categorises examples from the literature by the interpretation that best describes their working principle. Lastly, a basic spring-to-spring balancer is analysed to demonstrate the equivalence of the four different interpretations, and illustrate the different insights that each approach brings.

scholarly journals NVUdynamics. I. Geodesic motion on the constant-potential-energy hypersurface

2011 ◽  
Vol 135 (10) ◽  
pp. 104101 ◽  
Author(s):  
Trond S. Ingebrigtsen ◽  
Søren Toxvaerd ◽  
Ole J. Heilmann ◽  
Thomas B. Schrøder ◽  
Jeppe C. Dyre
Keyword(s):  
Potential Energy ◽  
Geodesic Motion ◽  
Constant Potential ◽  
Energy Hypersurface ◽  
Potential Energy Hypersurface

scholarly journals Intermolecular Lennard-Jones (22-11)Potential Energy Surface in Dimer of N8 Cubane Cluster

2017 ◽  
Vol 59 (2) ◽  
Author(s):  
Jamshid Najafpour
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Density Functional ◽  
Energy Surface ◽  
Separation Distance ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Basis Set Superposition Error ◽  
Lennard Jones

<p>We have calculated the intermolecular potential energy surface (IPES) of the dimer of cubic N8 cluster using <em>ab initio </em>and the density functional theory (DFT) calculations. The <em>ab initio </em>(HF/3- 21G(d)) and DFT (B3LYP/6-31G(d) and aug-cc-pVDZ) calculations were performed for two relative orientations of N8-N8 system as a function of separation distance between the centers of cubic N8 clusters. In this research, the IPES, <em>U</em>(<em>r</em>), of the N8-N8 system is studied, where the edge of N8 approaches to face or edge of the other considered N8. Then, the Lennard-Jones (12-6) and (22-11) adjustable parameters are fitted to the computed interaction energies for edge-face and edge-edge orientations. In this research for the first time, the IPESs proportionated to the Lennard-Jones (22-11) potential are derived that are compatible with the computed IPES curves. Assuming a set of Lennard-Jones parameters, the second virial coefficients are obtained for the N8-N8 complex at a temperature range of 298 to 1000 K. Both the corrected and uncorrected basis set superposition error (BSSE) results are presented confirming the significance of including BSSE corrections.</p>

UNITED ATOM MODEL APPROACH FOR DESCRIBING C60 INTERACTION ENERGY IN MOLECULAR MECHANICS

2011 ◽  
Vol 10 (04) ◽  
pp. 423-434 ◽  
Author(s):  
TEIK-CHENG LIM
Keyword(s):  
Potential Energy ◽  
Computational Chemistry ◽  
Interaction Energy ◽  
Molecular Mechanics ◽  
Potential Function ◽  
Van Der Waals ◽  
Lennard Jones ◽  
Atom Model ◽  
Model Approach

A unified atom model for describing interaction energy between C60 molecules was obtained by Liu and Wang based on the Smith–Thakkar potential function. In view of the mathematical resemblance between the Liu–Wang and the conventional Lennard-Jones (12-6) function (used in computational chemistry software for describing van der Waals energy), modified versions of the Lennard-Jones function are proposed for quantifying the potential energy between C60 molecules. In this way, the Liu–Wang parameters can be converted into Lennard-Jones parameters for ready execution in commercially available computational chemistry software with minimal hard-coding involved. It was found that the Lennard-Jones function reasonably approximates the Liu–Wang model when the former's indices are increased by a factor of (7/4), without introducing any change to the coefficients. A better agreement was found when m = 4n = 35.4857, which also requires the change in repulsive and attractive indices from 1 and 2 to (1/3) and (4/3), respectively.

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