We explore the performance of the Gibbs-ensemble Monte Carlo simulation technique by calculating the miscibility gap of H_{2}-He mixtures with analytical exponential-six potentials. We calculate several demixing curves for pressures up to 500 kbar and for temperatures up to 1800K and predict a H_{2}-He miscibility diagram for the solar He abundance for temperatures up to 1500K and determine the demixing region. Our results are in good agreement with ab initio simulations in the nondissociated region of the phase diagram. However, the particle number necessary to converge the Gibbs-ensemble Monte Carlo method is yet too large to offer a feasible combination with ab initio electronic structure calculation techniques, which would be necessary at conditions where dissociation or ionization occurs.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevE.103.013307 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Semi-empirical supported, Ab initio derived thermodynamic properties for ClO and its sub and extended species, applied in water treatment cycles.
Heliyon
October 2024
The Department of Chemistry, University of Pretoria. Private Bag X20, Hatfield, Zip Code 0028, South Africa.
This paper describes a group of sixty (60) sub and extended chlorine oxide species with the general formulae of ClO (with x ≤ 2, y ≤ 8). Their role in water treatment cycles, behaving as key reactive species, is represented by a complex sequence of chemical inter-dependencies, exposed as a cohesive set of chemical reactions to demonstrate their cyclic role in aqueous media. An empirical/semi-empirical computational approach, supported by Ab Initio simulations, in accordance with open-shell character, has been followed to determine their optimum molecular geometries, to obtain their thermochemical properties.
View Article and Find Full Text PDFFingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system.
J Chem Phys
September 2024
Department of Mathematical Sciences and Interdisciplinary Centre for Mathematical Modelling, Loughborough University, Loughborough LE11 3TU, United Kingdom.
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential having a hard core and a repulsive square shoulder. Our simulations show that on cooling, the liquid state structure becomes increasingly characterized by long wavelength density modulations and on further cooling forms a variety of other phases, including clustered, striped, and other patterned phases.
View Article and Find Full Text PDFRASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids.
J Chem Phys
September 2024
Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.
We present RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. In this article, we introduce the new additions and changes compared to RASPA2.
View Article and Find Full Text PDFMolecular insights into methane hydrate dissociation: Role of methane nanobubble formation.
J Chem Phys
September 2024
Indian Oil Corporation Ltd. R&D Centre, Faridabad 121007, India.
Understanding the underlying physics of natural gas hydrate dissociation is necessary for efficient CH4 extraction and in the exploration of potential additives in the chemical injection method. Silica being "sand" is already present inside the reservoir, making the silica nanoparticle a potential green additive. Here, molecular dynamics (MD) simulations have been performed to investigate the dissociation of the CH4 hydrate in the presence and absence of ∼1, ∼2, and ∼3 nm diameter hydrophilic silica nanoparticles at 100 bar and 310 K.
View Article and Find Full Text PDFMonte Carlo molecular simulations with FEASST version 0.25.1.
J Chem Phys
September 2024
Chemical Informatics Research Group, Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA.
FEASST is an open-source Monte Carlo software package for particle-based simulations. This software, which was released in 2017, has been used to study phase equilibrium, self-assembly, aggregation or gelation in biological materials, colloids, polymers, ionic liquids, and adsorption in porous networks. We highlight some of the unique features available in FEASST, such as flat-histogram grand canonical ensemble, Gibbs ensemble, and Mayer-sampling simulations with support for anisotropic models and parallelization with flat-histogram and prefetching.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!