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Filtering by: Creator Miller, M. K. Remove constraint Creator: Miller, M. K. Degree Level Bachelor's Remove constraint Degree Level: Bachelor's Subject Monte Carlo method Remove constraint Subject: Monte Carlo method

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  • Monte Carlo Simulations of Structure and Melting Transition of Small Ag Clusters

    Creator:
    Collins, Lee
    Abstract:
    The behavior of small atomics cluster largely depends on their geometry, due to the high ratio of surface atoms to interior atoms. One interesting aspect to study clusters centers around characterizing the transition behavior between nite and bulk materials, where the ratio of surface atoms to interior atoms is very...
    Resource Type:
    Honors College Thesis
    Full Text:
    silver clusters (3 to 56 atoms) using the Gupta potential. Each cluster was simulated from 200-1200 K in

  • Freezing a Softly Repulsive Fluid : Monte Carlo Methods and the Weeks-Chandler-Andersen Potential

    Creator:
    May, Christopher
    Abstract:
    The equation of state for a fluid described by the Weeks-Chandler-Andersen (WCA) potential was solved to determine at what pressures and temperatures the fluid will theoretically freeze. A Monte Carlo (MC) algorithm was used to sample a system of 256 spheres for a set of thermodynamic averages to locate and...
    Resource Type:
    Undergraduate Thesis
    Full Text:
    energy 2〈K〉 = 3kBT . Regardless we can now state that the inter-molecular work which is equivalent to the

  • Optimizing Monte Carlo simulation of the square-well fluid

    Creator:
    Perlin, Michael A.
    Abstract:
    We identify and develop efficient Monte Carlo methods for determining thermodynamic properties of the square-well fluid in order to test square-well density functional theories near the critical point. Previous works have developed generic so-called histogram methods for collecting statistics on low energy system states, but little or no literature exists...
    Resource Type:
    Honors College Thesis
    Full Text:
    number of microstates Ω (X) as S (X) = k ln Ω (X) ∝ lnD (X), we may refer to regions with low state

  • Broad Histogram Algorithm Comparison for the Square Well Fluid

    Creator:
    Simpson, Tanner T.
    Abstract:
    Thermodynamic properties of systems are often investigated computationally. Traditionally, thermal physics simulations are limited by their very small energy ranges and slow convergence. Broad histogram algorithms are a class of Monte Carlo algorithms that can explore an entire energy (and temperature) range in one thermal physics simulation: potentially saving months...
    Resource Type:
    Honors College Thesis
    Full Text:
    modifies the weights, w throughout the simulation. After each move (k), Wang-Landau decreases the weights

  • Determining free energies of hard sphere fluids via Monte Carlo simulation

    Creator:
    Valeskea, Austin
    Abstract:
    Free energy is a fundamental property of a thermodynamic system, from which pressure, entropy, and other interesting properties can be derived. It is useful, then, to be able to accurately compute the free energy at various densities and temperatures in a way that can serve as the basis for further...
    Resource Type:
    Honors College Thesis
    Full Text:
    nonattracting rigid spheres. The Journal of Chemical Physics, 51(2):635–636, 1969. [2] D.P. Landau and K