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Showing 1 to 20 of 94 for “"Lennard Jones"”.
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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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Analytical and Computational Studies of Lennard-Jones Thin Rods
… behavior of these systems at various scales. The Lennard-Jones (LJ) 12-6 potential, one of the most widely used functional forms in molecular simulations, captures both van der Waals attraction and Pauli repulsion between (neutral) atoms. The integrated forms of the LJ potential are frequently …
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Monte Carlo computer simulation of sub-critical Lennard-Jones particles
Cluster characteristics of the 3D Lennard-Jones, LJ, fluid are determined by Metropolis Monte Carlo computer simulations. The percolation probability and cluster distribution is calculated for several state points in the gas-liquid equilibrium region of the LJ fluid. The cluster number distribution …
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An investigation of the dynamics of phase transitions in Lennard-Jones fluids
… addition in molecular dynamics simulations of Lennard-Jones fluids. This simulation capability is very important for both purely theoretical and practical applications. Here we examine one theoretical application, namely the evaporation of clusters of liquid Argon under constant pressure. The …
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Monte Carlo computer simulation of the Lennard-Jones and Stockmayer fluid phase diagrams
The isotherms of the Lennard-Jones fluid and the Stockmayer fluid are calculated by Monte Carlo computer simulation using the constant NpT ensemble. Empirical coefficients are determined for a truncated virial equation of state fitted to our data. Spinodal points are located for each temperature …
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A Monte Carlo study of the scaling of nucleation rates in a Lennard-Jones system
… nucleation rate, J, is examined in a model Lennard-Jones (LJ) system. The model uses the Bennett Metropolis Monte Carlo technique to determine small cluster growth/decay rate constant ratios ß<sub>n-1</sub>|α<sub>n</sub> at four temperatures (T = 40, 50, 60, and 83.6K) below the argon …
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Monte Carlo approaches to the protein folding problem
… dilute solution regime. The conformation of a Lennard-Jones chain in water is investigated. The chains remain collapsed from the triple point until 590 K. The presence of water increases the Θ temperature for a Lennard-Jones chain in water, and the transition is sharper in water than in vacuum. …
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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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Understanding long timescale phenomena in atomic systems from accelerated molecular simulation methods
… the nucleation and crystal growth of a model Lennard-Jones Argon system, while also displaying the computational downside of Metadynamics, the scaling over simulation time. Thus, the second method, Varied Steepness Ascent Dynamics (Ascent Dynamics), is introduced as an alternative method with …
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Physics-based point placement by particle dynamics simulation
… attraction and repulsion forces based on the Lennard-Jones pair potential and a simplified particle dynamics simulation. This method produces smooth distributions of points which accurately correspond to desired scalar spacing fields. Resulting point distributions are triangulated using …
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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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Accelerated sampling of energy landscapes
… 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 eigenvector-following. The …
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Asymptotic behavior of some stochastic evolutions in continuum
… Für beide Modelle werden Potentiale wie vom Typ Lennard-Jones betrachtet. Im zweiten Teil der Arbeit wird ein kontinuierliches Kontaktmodell mit Sprüngen untersucht. Das Kontaktmodell ist ein spezieller Geburts- und Todes-Prozess. Wir haben dieser Dynamik Sprünge hinzugefügt (genauer eine freie …
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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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On free energy calculations using fluctuation theorems of work
… die Berechnung des chemischen Potentials eines Lennard-Jones Fluides von hoher Dichte angewandt.
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The ground state of liquid helium-four
… wave function of the form TT f(rij)o The Lennard-Jones 12-6 potential with i<j parameters determined from the gas data by de Boer and Michels is used o The configuration space integrals are performed by the Monte Carlo method of Metropolis eto alo for 32 and 108 atoms in the periodic cubeo …
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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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A molecular dynamics visualisation framework
… the feasibility of the system by implementing a Lennard-Jones based Molecular Dynamics Simulation, allowing the student to view at runtime up to 1000 particles at a frame rate of 25 fps.
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