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Showing 1 to 20 of 23 for “"Lennard-Jones potential"”.
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Molecular dynamics modeling of normal shock waves in monatomic and polyatomic gas mixtures.
… molecular dynamics (MD) simulations using the Lennard-Jones potential are performed to study the structure of normal shock waves in dilute Nitrogen and mixtures of Helium-Argon and Helium-Xenon. The use of realistic MD simulations of normal shock waves promises to provide a more detailed …
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Application of [Lambda] to the fourth perturbation theory in calculating the equation of state of rare gas solids and fcc metals
… for the fcc metals Cu, Ag, Au, Al, and Pb. The LennardJones and the Morse potential were each used to represent the atomic interactions for the rare gas solids, and only the Morse potential was used for the fcc metals. The thermodynamic properties obtained from the A4 equation of state with the …
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Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes
… of 5.2 kJ mol 1 can be achieved using a Lennard-Jones potential. The method is compared with the group method of Pedley, which for a slightly smaller set of 338 molecules, a subset of the test set of 345 molecules, gives a standard deviation of 7.0 kJ mol 1. Bondingness, along with SSR or …
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Thermodynamic properties of mixed Lennard -Jones atomic clusters
… mixed noble gas clusters modeled by the Lennard-Jones potential. The efficiency and reliability of the simulations were enhanced through the implementation of an advanced sampling technique, the parallel tempering method. Results have been obtained over a wide range of temperature for all …
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A calculation of the ground-state energy of liquid Helium II
… Hamiltonian, containing the phenomenological Lennard-Jones 6-10 potential, has been assumed, and the parameters of the Lennard-Jones potential have been chosen appropriate for liquid helium II. The trial wave function was assumed to be of the Jastrow type with two parameters. The value of one …
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Assessment of high-fidelity collision models in the direct simulation Monte Carlo method
… realistic collision models such as the Lennard-Jones potential and the forced harmonic oscillator model have been introduced into DSMC. However, the fact that computer resources are more readily available and higher-fidelity models have been developed does not necessitate their usage. It …
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Nanoscale thermal systems in subcritical region
… the intermolecular forces are represented by the Lennard-Jones potential. The simulations show that the phase change in a nanoscale system becomes continuous as opposed to the constant temperature and constant pressure phase change for a macroscale system. Then nonlinear curve fitting was …
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A Study of the Thermodynamics of Small Systems and Phase Transition in Bulk Square Well-Hard Disk Binary Mixture
… where the particles are interacting via Lennard Jones potential. A machine learning technique, Diffusion Maps (DMap), has been employed to the large datasets of thermodynamically small systems from Monte Carlo simulations in order to identify the structural and energetic changes in these …
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Ion Mobility Spectrometry : Optimization of Parameters in Collision Cross Sections and Trace Detection of Explosives
… for the determination of parameters in the Lennard Jones potential. Experimental data combined with numerical computation was the fundamental strategy during the optimization of the parameters. In the experiment, electrospray is used as the ion source of IMS while a nebulizer was utilized to …
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Characterizing water-metal interfaces and machine learning potential energy surfaces
… of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.
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Cell model of a fluid with hard-core repulsive long-range attractive potential
… space grid and interact with a modified Lennart-Jones potential. It is shown that with an appropriate change in the potential function the model is also suitable for a two- or three-dimensional fluid with more restricted interactions. The man-fermion-like nature of the system resulting from the …
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Accelerated sampling of energy landscapes
… in combination with GPU-acceleration of the potential calculation. The Lennard-Jones potential was implemented using CUDA, and an interface to the GPU-accelerated AMBER potential was constructed. These results were then extended to form the basis of a GPU-accelerated version of hybrid …
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Fitting Interatomic Potentials to Reproduce Phase Transitions
… number of atoms. These so called “interatomic potentials” take a variety of forms ranging from the simple Lennard-Jones potential to machine learning potentials. They are usually fitted for specific structures as well as pressure and temperature realms and do not necessarily reproduce the full …
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Effect of Surface Stress on Micromechanical Cantilevers for Sensing Applications
… pair of mercury atoms are described in terms of Lennard-Jones potential. The force per unit atomic spacing induced by the adjacent free surface atoms of a monolayer is then computed using the potential. The sensitivities of atomic spacing and monolayer thickness to the tip-deflection of a …
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Theoretical studies of lipid-protein interactions in biological membranes
… of the lipids is softened to a site-site Lennard-Jones potential. The particles are found to cluster within the periodic cell used. There is a critical density below which the average number of gauche rotations and the cross-sectional area change little and the local orientational order …
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Molecular dynamic simulation of pool boiling process
… the study of boiling process. Using approximate potentials, methodology of molecular dynamics simulation applied to boiling process was presented. The results may be improved with the use of more sophisticated description of molecular interactions, increasing domain size and time of the …
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Deep inelastic neutron scattering studies of condensed argon and neon
… Path integral Monte Carlo calculations, using a Lennard-Jones potential, are also consistent with my results for <EkfT)>. The groundstate value of <EkfO)>, deduced from the results at finite temperature, is compared to the results of various theoretical calculations. The magnitude and neutron …
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Molecular dynamics simulation of penetrant transport in composite poly (4-methyl-2-pentyne) and nanoparticles of different types
… were calculated and the distribution of potential difference due to the penetrant insertion was analyzed in detail to find the reason of higher solubility in composite than pure PMP. Silica has different crystalline form. In faujasite silica, there are pores that are large enough to allow …
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Deterministic numerical simulation of the Boltzmann and kinetic model equations for classical and quantum dilute gases
… such as those corresponding to the soft, Lennard-Jones, and rigid attracting potentials. The accuracy of the fast spectral method is checked by comparing our numerical results with the exact Bobylev-Krook-Wu solutions of the space-homogeneous Boltzmann equation for a gas of Maxwell …
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