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Showing 1 to 20 of 40 for “"grand canonical"”.
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Dislocation structures in materials using grand-canonical minima hopping energy minimization
… relative energy contributions associated with a Grand Canonical (GC) ensemble where a much more favorable defect structure can be obtained with more or fewer atoms than the initialized system. A complete mapping of this high dimensional energy landscape can present valuable insight when …
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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.
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Finite size corrections to the equation of state for nuclear matter near the phase transition hadron gas to quark gluon plasma
… statistical distributions of the hadrons. The grand canonical pressure partition function is used. to obtain the thermodynamic limit. The grand canonical partition function is restricted so that only those states where the extended particles fit into the volume of the system, are counted. The …
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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 …
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Finite-temperature many-body perturbation theory for electrons
… electronic internal energy, chemical potential, grand potential, and entropy of an ideal gas of noninteracting, identical molecules in a wide range of temperature were determined numerically as the λ-derivatives of the respective quantity calculated exactly by a thermal full configuration …
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Lattice modelling of liquid crystal mixtures
… model. The binary mixture is studied in the Canonical and Semi Grand Canonical Ensembles over a comprehensive set of temperatures, concentrations and the relative coupling constants. The ternary mixture is studied in the Canonical Ensemble only, over a comprehensive set of temperatures and …
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First -Principles Prediction of Thermodynamics and Ordering in Metallic Alloys
After that we construct a grand-canonical cluster expansion for the hcp Al-Ag and perform ground-state search and Monte Carlo simulations to determine the metastable hcp Ag-Al phase diagram. We predict a new equilibrium hcp AgAl ground state with zero-energy domain boundary defects. From …
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Canonical strangeness conservation in the hadron gas model of relativistic heavy ion collisions
… are phenomenologically described by the mixed canonical ensemble, with canonical (exact) strangeness conservation involving all strange resonances, and grand canonical conservation of charge and baryon number. It is shown that the data are well described by an equilibrium hadron gas. Other …
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Statistical theory of selectivity and conductivity in narrow biological ion channels : studies of KcsA
… as well as the statistical properties within the grand canonical ensemble. The conductivity of the channels is also derived using linear response theory and the generalised Einstein relation. The development of the kinetic theory involves the analysis of the transition rates, and the calculation …
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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 …
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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 …
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Hadronic gas description of relativistic heavy ion collisions incorporating exact conservation of quantum numbers
… large net baryon number, a description using the grand canonical ensemble could be justified. For a small system however, corrections arising solely from exact strangeness and baryon number conservation cannot be neglected. Analytic results for the partition function and the particle numbers are …
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Effective action approach to quantum phase transitions in bosonic lattices
… perturbation theory, I then expand the grand-canonical free energy as a double power series in both the tunneling and the source term. From here, an order parameter field is introduced, and the underlying effective action is derived via a Legendre transformation. After determining the …
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Topics in Combinatorics and Random Matrix Theory
… of a truncated random unitary matrix is the grand canonical partition function for Fisher's random-turns model with reunions. Finally, we consider unitary matrix integrals of a very general type, namely the ``correlation functions'' of entries of Haar-distributed random matrices. We show that …
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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 …
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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 …
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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 …
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Advanced Optimization Techniques For Monte Carlo Simulation On Graphics Processing Units
… GPUs, called GOMC. The code will utilize the canonical ensemble, and the Gibbs ensemble method, which will allow for the simulation of multiple phenomena, including liquid-vapor phase coexistence, and single and multi-component adsorption in porous materials. In addition, the grand canonical …
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Thermodynamics of metal hydrides for hydrogen storage applications using first principles calculations
… our thermodynamic calculations combined with the grand canonical linear programming method and updated database efficiently and rigorously screen potential promising bulk metal hydrides and their mixtures from a large collection of possible combinations. The screened promising metal hydrides and …
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Surfactant Aggregation in the Bulk Fluid and at the Fluid-Wall Interface
… controlling the solvent chemical potential using Grand Canonical molecular dynamics confined to a local control volume. The surface grand potential densities are obtained using statistical mechanical sum rules. By calculating the surface grand potential density as a function of the wall field, the …
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