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  • Monte Carlo Simulations for a Soft Sphere Fluid

    Creator:
    Kreitzberg, Patrick
    Abstract:
    In this paper I present the results of Monte Carlo simulations for a soft sphere fluid with a Weeks-Chandler-Anderson (WCA) pair potential. The results are compared to Soft Fundamental Measure Theory (SFMT) results obtained by our research group. One of the research group’s goals was to show that our SFMT...
    Resource Type:
    Undergraduate Thesis
    Full Text:
    ) results obtained by our research group. One of the research group’s goals was to show that our SFMT is

  • 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:
    Stochastic Approximation) is currently under develop- ment in the Roundy research group. With SAD, we

  • Simulating dynein’s powerstroke using Brownian dynamics

    Creator:
    Capek, Elliott
    Abstract:
    Dynein is a motor protein which transports cargo along tracks inside the cell. Like related motor proteins kinesin and myosin, dynein uses cellular energy to take steps with its two foot domains. Unlike kinesin or myosin, dynein’s stepping pattern is highly varied: it can take steps between zero and 60nm...
    Resource Type:
    Undergraduate Thesis
    Full Text:
    in fulfillment of the requirements for the degree of Bachelor of Science in the Roundy Research

  • Computing Wavefunctions of Silicon Donor Qubits with Density Functional Theory

    Creator:
    Almulla, Yousif Waleed
    Abstract:
    Silicon based quantum computing is an attractive approach to large-scale quantum computation due to the significant success of the modern semiconductor fabrication industry. Despite many advances in silicon quantum computing since its inception in 1998, there remains no software for efficiently designing candidate silicon quantum computing devices. Such a development...
    Resource Type:
    Honors College Thesis
    Full Text:
    further research at Purdue University in the Nano- electronic Modeling Group. I use the highly accurate

  • Simulating dynein’s powerstroke using Brownian dynamics

    Creator:
    Capek, Elliott L.
    Abstract:
    Dynein is a motor protein which transports cargo along tracks inside the cell. Like related motor proteins kinesin and myosin, dynein uses cellular energy to take steps with its two foot domains. Unlike kinesin or myosin, dynein’s stepping pattern is highly varied: it can take steps between zero and 60nm...
    Resource Type:
    Undergraduate Thesis
    Full Text:
    in fulfillment of the requirements for the degree of Bachelor of Science in the Roundy Research

  • Simulating Fluids: Testing a New Grand Canonical Histogram Method on the Square-Well Fluid

    Creator:
    Vande Griend, Jacob W.
    Abstract:
    Monte Carlo methods are used to explore vapor-liquid phase transitions. However, current models are computationally expensive when identifying these phase transitions. Traditionally, Monte Carlo simulations are run across a range of temperatures at a fixed number of atoms/molecules. The Number Monte Carlo method (NMC), our proposed Monte Carlo method, runs...
    Resource Type:
    Undergraduate Thesis
    Full Text:
    Method on the Square-Well Fluid Jacob Vande Griend An undergraduate thesis advised by Dr. David Roundy

  • Multi-Grand, Multi-Canonical, Flat Histogram, Monte Carlo Simulations for the Square Well Fluid

    Creator:
    Trotter, Cade W.
    Abstract:
    Currently multi-canonical, and grand canonical Monte Carlo simulations exist, but do not always give all of the necessary information of the system. When using a 1-D (only changing in one variable) broad histogram Monte Carlo method a user would need to run a range of simulations in order to get...
    Resource Type:
    Undergraduate Thesis
    Full Text:
    Histogram, Monte Carlo Simulations for the Square Well Fluid Abstract approved: David Roundy Multi-Grand

  • Drunken Walking: A Novel Brownian Dynamics Simulation for the Mechanochemical Cycle of the Dynein Motor Protein

    Creator:
    Waczak, John L.
    Abstract:
    The dynein molecule is a peculiar motor protein recognized for its unique stepping behavior. Sometimes it steps forwards. Other times it steps backwards. It has even been observed to occasionally shuffle by beginning a step with the same domain many times in row. These motions make dynein an interesting object...
    Resource Type:
    Undergraduate Thesis
    Full Text:
    advised by David Roundy submitted to Department of Physics, Oregon State University in partial

  • Classical Density Functional for the Weeks-Chandler-Andersen Soft-Sphere Repulsive Potential using Soft Fundamental Measure Theory

    Creator:
    Finster, Kirstie L.
    Abstract:
    We present a classical density functional to model the soft, repulsive potential of a Weeks-Chandler-Andersen (WCA) fluid using Soft Fundamental Measure Theory (SFMT) with temperature-dependent parameters inspired by the Barker-Henderson method. Our functional uses soft spheres to model the soft-sphere WCA potential, and gives results that are in good agreement...
    Resource Type:
    Dissertation
    Full Text:
    beloved professor who led his research group with the wisdom, strength, and charity a loving Father. I

  • 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:
    density functional theory (DFT) has been of interest to the Roundy research group for some time, and to