Droplet nucleation and evaporation are ubiquitous in nature and many technological applications, such as phase-change cooling and boiling heat transfer. So far, the description of these phenomena at the molecular scale has posed challenges for modelling with most of the models being implemented on a lattice. Here, we propose an off-lattice Monte-Carlo approach combined with a grid that can be used for the investigation of droplet formation and evaporation. We provide the details of the model, its implementation as Python code, and results illustrating its dependence on various parameters. The method can be easily extended for any force-field (e.g., coarse-grained, all-atom models, and external fields, such as gravity and electric field). Thus, we anticipate that the proposed model will offer opportunities for a wide range of studies in various research areas involving droplet formation and evaporation and will also form the basis for further method developments for the molecular modelling of such phenomena.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8122685 | PMC |
| http://dx.doi.org/10.3390/ma14092092 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Off-Lattice Markov Chain Monte Carlo Simulations of Mechanically Driven Polymers.
J Chem Theory Comput
December 2024
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
We develop off-lattice simulations of semiflexible polymer chains subjected to applied mechanical forces by using Markov Chain Monte Carlo. Our approach models the polymer as a chain of fixed length bonds, with configurations updated through adaptive nonlocal Monte Carlo moves. This proposed method enables precise calculation of a polymer's response to a wide range of mechanical forces, which traditional on-lattice models cannot achieve.
View Article and Find Full Text PDFMethodical evaluation of Boyle temperatures using Mayer sampling Monte Carlo with application to polymers in implicit solvent.
J Chem Phys
October 2024
Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA.
The Boyle temperature, TB, for an n-segment polymer in solution is the temperature where the second osmotic virial coefficient, A2, is zero. This characteristic is of interest for its connection to the polymer condensation critical temperature, particularly for n → ∞. TB can be measured experimentally or computed for a given model macromolecule.
View Article and Find Full Text PDFDiffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation-relaxation technique.
J Chem Phys
September 2024
Département de physique, Regroupement québécois sur les matériaux de pointe, and Institut Courtois, Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montréal, Quebec H3C 3J7, Canada.
Mass transport in bulk spinel ferrites NiFe2O4 is studied computationally using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo algorithm. Diffusion mechanisms-difficult to observe with molecular dynamics-are described by k-ART. Point defects are assumed to be responsible for ionic diffusion; thus, both cation and anion defects are investigated.
View Article and Find Full Text PDFSurface-Constrained Metropolis Monte Carlo: Simulation of Reactions on Triply Periodic Minimal Surfaces.
J Phys Chem A
March 2024
Faculty of Chemistry, Physicochemistry of Carbon Materials Research Group, Nicolaus Copernicus University in Toruń, 87-100 Toruń, Poland.
Triply periodic minimal surfaces (TPMS) inspired by nature serve as a foundation for developing novel nanomaterials, such as templated silicas, graphene sponges, and schwarzites, with customizable optical, poroelastic, adsorptive, catalytic, and other properties. Computer simulations of reactions on TPMS using reactive intermolecular potentials hold great promise for constructing and screening potential TPMS with the desired properties. Here, we developed an off-lattice, surface-constrained Metropolis Monte Carlo (SC-MMC) algorithm that utilized a temperature quench process.
View Article and Find Full Text PDFCoarse-Grained Monte Carlo Simulations with Octree Cells for Geopolymer Nucleation at Different pH Values.
Materials (Basel)
December 2023
Institute of Construction and Building Materials, Technical University of Darmstadt, Franziska-Braun-Str. 3, 64287 Darmstadt, Germany.
Geopolymers offer a potential alternative to ordinary Portland cement owing to their performance in mechanical and thermal properties, as well as environmental benefits stemming from a reduced carbon footprint. This paper endeavors to build upon prior atomistic computational work delving deeper into the intricate relationship between pH levels and the resulting material's properties, including pore size distribution, geopolymer nucleate cluster dimensions, total system energy, and monomer poly-condensation behavior. Coarse-grained Monte Carlo (CGMC) simulation inputs include tetrahedral geometry and binding energy parameters derived from DFT simulations for aluminate and silicate monomers.
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!