Index Catalog // ScholarsArchive@OSU

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

Freezing of a Weeks-Chandler-Anderson Fluid using Classical Density Functional Theory

Creator:: Finster, Kirstie L.
Abstract:: We use Classical Density Functional Theory (cDFT) to predict the freezing of a Weeks-Chandler-Anderson (WCA) fluid, and construct pressure-temperature and temperature-density phase diagrams. A WCA fluid consists of soft spheres that exhibit the repulsive portion of the Lennard-Jones potential widely used to model the interaction of two neutral atoms. Our...
Resource Type:: Masters Thesis

Advancing Renewable Gas Storage using Flat-histogram Methods

Creator:: Pommerenck, Jordan K.
Abstract:: This work introduces the novel flat-histogram Monte Carlo (MC) method stochastic approximation with a dynamic update factor (SAD) and explores the convergence properties of a variety of related weight-based MC methods. The new method is applied to a number of physical `test’ systems including the 2D Ising model, a square-well...
Resource Type:: Dissertation

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

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

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

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

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

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

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

ScholarsArchive@OSU

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

Freezing of a Weeks-Chandler-Anderson Fluid using Classical Density Functional Theory

Advancing Renewable Gas Storage using Flat-histogram Methods

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

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

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

Broad Histogram Algorithm Comparison for the Square Well Fluid

Computing Wavefunctions of Silicon Donor Qubits with Density Functional Theory

Simulating dynein’s powerstroke using Brownian dynamics

Simulating dynein’s powerstroke using Brownian dynamics

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