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Showing 1 to 11 of 11 for “"Gibbs ensemble"”.
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Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code
… of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble …
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Representing liquid-vapor equilibria of Ternary systems using neural networks
… are available. Simulation data are obtained from Gibbs Ensemble Monte Carlo simulations, using the TraPPE-EH molecular model. Our investigation uses the mixture of carbon dioxide, methane, and ethane as a validation example, for which experimental data exist. Analysis of the error in a …
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The elastic behavior of polymer chains: theory and simulations
… boundary conditions (either Helmholtz or Gibbs ensemble) yield different elastic behavior, showing the fascinating intrication native to the thermodynamics of small systems. This complexity is shown to be even more suggestive when investigating bistable molecules of which domains exhibit …
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Advanced Optimization Techniques For Monte Carlo Simulation On Graphics Processing Units
… The resulting package supports the different ensemble methods for the Monte Carlo simulation, which will allow for the simulation of multi-component adsorption in porous solids. Such an algorithm will have broad applications to the development of novel porous materials for the sequestration of …
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Simulation Studies Of Self-assembly And Phase Diagram Of Amphiphilic Molecules
… in separate simulations by employing the Gibbs Ensemble Monte Carlo method with an implemented configurational-bias technique. The computer simulations of the above mentioned amphiphilic systems are done in an area where physics, biology and chemistry are closely connected and advances in …
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Vapor-Liquid Phase Equilibria Using Monte Carlo Wang-Landau Simulations
… the Wang-Landau (WL) sampling method in the NPT ensemble with efficient techniques for simulating dense liquid regions, such as configurational bias Monte Carlo (CBMC) and hybrid Monte Carlo (HMC). We simulate the liquid-vapor equilibria curves of copper and branched alkanes, isobutane and …
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Computational Study of Colloids in Suspension: Effective Interactions and Phase Transitions
… has been incorporated into the Restricted Gibbs ensemble where the density and concentration fluctuations that drive phase transitions can be probed directly. We have developed a finite-size scaling theory that relates these density fluctuations to those of the grand-canonical ensemble, …
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Efficient Algorithms And Optimizations For Scientific Computing On Many-Core Processors
… Dynamics codes, the existing Monte Carlo ensemble simulations have not been ported to the GPU, so they are relatively slow and could not run large systems in a reasonable amount of time. Due to the previously mentioned shortcomings of existing Monte Carlo ensemble codes and due to the …
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Towards More Efficient Enhanced Sampling Methods To Study Phase Transitions
… this task, such as the grand canonical and Gibbs ensemble Monte Carlo methods, employ the concept of particles insertion and deletion moves or requires the knowledge of at least one point at coexistence. These types of moves are extremely inefficient when dense fluids are involved and limit …
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Many-body entangled dynamics of closed and open systems for quantum simulators
… thermalization hypothesis vs. generalized Gibbs ensemble handling closed quantum systems with regards to the question of whether or not thermalization occurs. The choice of the operator in the interaction Hamiltonian between the system and the reservoir governs which limit of the phase …
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Strongly correlated quantum fluids and effective thermalization in non-Markovian driven-dissipative photonic systems
… a given quantum system will evolve toward a Gibbs ensemble with an artificial chemical potential and temperature. In this chapter we develop a broader analysis focusing as a counterpart part on the exactly solvable model of a weakly interacting Bose Gas in the \acs{BEC} regime. Our formalism …