Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 16 of 16 for “"Grand canonical monte carlo"”.
-
Application of Semi-Grand Canonical Monte Carlo (SGMC) methods to describe non-equilibrium polymer systems
… goals, we describe the application of the Semi-Grand Canonical Monte Carlo (SGMC) method to analyze and interpret experimental data for non-equilibrium polymer melts and glasses. Experiments that provide information about atomic-level ordering, e.g. birefringence, are amenable to this approach.
-
Valence and structure relationships in oligonucleotides
… acid. Here, Counter-ion Condensation theory and Grand Canonical Monte Carlo simulations are compared with an experimental approach. Membrane-Confined Electrophoresis was used to measure the effective valence of several nucleic acid oligomers. The Debye-Huckel-Henry equation was then utilized to …
-
A Monte Carlo Approach to Studying the Hydrogen Storage Capabilities of Potassium Magnesium Hydride (KMgH3)
<p>Grand Canonical Monte Carlo (GCMC) simulations and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly …
-
Computer simulation of water near model organic surfaces : interfacial behavior and hydration forces
… organic solid surfaces were investigated by grand canonical Monte Carlo simulations. Our interests are forcued on the hydration forces at separation enough large for the water layering to decay. My work is devided into two parts. First, in order to investigate what kind of factors governs the …
-
Multifaceted computational modelling in pharmaceutical research and development
… drug adsorption and diffusion was studied using Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations. The fifth chapter focuses on investigating the mechanism of chiral Bronsted acid catalysed asymmetric synthesis of homoallyl alcohols from ortho vinyl benzaldehydes and …
-
Hydrogen storage in porous crystalline materials: insights on the role of interaction strength from simulation and machine learning
… To assess the viability of these targets, grand canonical Monte Carlo (GCMC) simulations were used to calculate 18,000+ hydrogen loadings in porous crystals featuring catecholate functionalities at different thermodynamic conditions. From the data, the effects of interaction strength on the …
-
Structure Function Relation of Porous 2D Material via SGCMC Simulation and Statistical Models
… First, we formulate and implement the Semi-Grand Canonical Monte Carlo (SGCMC) simulation for fracture mechanics, which is a stochastic method that is capable of capturing both the initiation and the propagation of fractures in a medium. We then optimize the performance of our SGCMC …
-
Molecular Structure and Thermodynamics of CO<sub>2</sub> and Water Adsorption on Mica
… of CO2 and water vapor is studied using Grand Canonical Monte Carlo and molecular dynamics simulations. At a bulk pressure of 100 bar, pure CO2 adsorbs strongly on mica and forms extensive layers next to it. CO2 adsorption is lowered substantially if introducing water vapor above mica and …
-
The instanton liquid and the axion
… cosmological axion constraints. We develop grand canonical Monte Carlo routines to study topological fluctuations in the quark-gluon plasma. The model is calibrated against the topological susceptibility at zero temperature, in the chiral regime of physical quark masses. A numerical …
-
A theoretical study of metal-organic frameworks
… In addition, semi-classical methods like the Grand Canonical Monte Carlo (GCMC) approach was also used. A structural motif called vicinal fluorination was adopted to study MOF linkers in isolation and in a framework. An extensive conformational study, in various solvents, was carried out to …
-
Hydrogen in aluminum oxide and at the aluminum oxide/aluminum interface: an ab initio thermodynamics and Monte Carlo investigation
… and in the presence of hydrogen. Using ab initio Grand Canonical Monte Carlo to explore the interfacial configuration space, we find that the interface is atomically sharp and propagates layer-by-layer into Al. We identify point defects that are crucial to scale growth, and determine electronic …
-
Computational Study of Low-friction Quasicrystalline Coatings via Simulations of Thin Film Growth of Hydrocarbons and Rare Gases
… quasicrystal (d-AlNiCo). Grand canonical Monte Carlo method is used to perform the simulations. We develop a set of classical interatomic many-body potentials which are based on the embedded-atom method to study the adsorption processes for hydrocarbons. Methane, propane, …
-
Computational Study of Metal-Organic Frameworks for Gas Adsorption Applications
… two methods: molecular simulations (especially grand canonical Monte Carlo simulations (GCMC)) and machine learning (ML). The objectives of this thesis are therefore to illustrate the applications of these techniques for gas adsorption and how they complement experimental studies, and the use of …
-
Plasma-coupled microcombustion
… limited by short accessible time scales. Using Grand Canonical Monte Carlo and Monte Carlo Variational Transition State Theory, we overcome the time scale challenge of atomic-scale methods while maintaining a high level of detail for surface structure and reaction dynamics. The recombination …
-
Advancing computational materials design and model development using data-driven approaches
Molecular dynamics (MD) simulations find their applications in fundamental understanding of molecular level mechanisms of physical processes. This assists in tuning the key features affecting the development of the novel hybrid materials. A certain application demanding the need for a desired …
-
Characterization Of Nanoporous Materials Using Gas Adsorption Isotherms: Evaluating Their Potential For Gas Storage And Separation Applications
… with data from simulations conducted using the Grand Canonical Monte Carlo method. We determined that the theoretical results match reasonably well with ours if the coverage is scaled down by a factor of 1.6. We explored the potential of two different metal-organic framework materials (Cu-BTC …