Search results for " Modeling"
showing 10 items of 2411 documents
Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates
2021
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfull…
Monte Carlo Simulations of Alloy Phase Transformations
1994
The use of Monte Carlo simulation methods for study of order-disorder phase transitions in lattice models of alloys is reviewed, with an emphasis on interfacial phenomena and the kinetics of ordering and/or phase separation. Topics discussed include the attempt to predict the phase diagram of Fe-Al alloys from recent measurements of effective interaction parameters, competition between magnetic and crystallographic ordering in such alloys, and the structure of their antiphase domain boundaries. Both an interfacial roughening transition of this domain wall and interfacial enrichment phenomena are predicted. Then simulations of alloy-vacuum surfaces are discussed, and it is shown that both ca…
Simulation of Transport in Partially Miscible Binary Fluids: Combination of Semigrandcanonical Monte Carlo and Molecular Dynamics Methods
2004
Binary Fluids that exhibit a miscibility gap are ubiquitous in nature (glass melts, polymer solutions and blends, mixtures of molten metals, etc.) and exhibit a delicate interplay between static and dynamic properties. This is exemplified for a simple model system, the symmetrical AB Lennard-Jones mixture. It is shown how semigrandcanonical Monte Carlo methods, that include A→B (B→A) identity switches as Monte Carlo moves, can yield the phase diagram, the interfacial tension between coexisting phases, and various pair correlation functions and structure factors. In addition to the build-up of long-ranged concentration correlations near the critical point, unmixing is also accompanied by the…
Monte Carlo Simulations of Polymer Systems
1988
The impact of Monte Carlo “computer experiments” in polymer physics is described, emphasizing three examples taken from the author’s research group. The first example is a test of the classical Flory—Huggins theory for polymer mixtures, including a discussion of cricital phenomena. Also “technical aspects” of such simulations (“grand-canonical” ensemble, finite—size scaling, etc.) are explained briefly. The second example refers to configurational statistics and dynamics of chains confined to cylindrical tubes; the third example deals with the adsorption of polymers at walls. These simulations check scaling concepts developed along the lines of de Gennes.
Monte Carlo Simulations in Polymer Science
2012
Monte Carlo methods are useful for computing the statistical properties of both single macromolecules of various chemical architectures and systems containing many polymers (solutions, melts, blends, etc.). Starting with simple models (lattice models such as the self-avoiding walk or the bond fluctuation model, as well as coarse-grained or chemically realistic models in the continuum) various algorithms exist to generate conformations typical for thermal equilibrium, but dynamic Monte Carlo methods can also model diffusion and relaxation processes (as described by the Rouse and the reptation models for polymer melt dynamics). Limitations of the method are explained, and also the measures to…
Monte Carlo Simulations of Growth Kinetics and Phase Transitions at Interfaces: Some Recent Results
1991
ABSTRACTIn the first part Monte Carlo studies of the kinetics of multilayer adsorption (without screening) are described. The approach to the jamming coverage in each layer is asymptotically exponential. The jamming coverages approach the infinite-layer limit value according to a power law. In the second part, studies of phase transitions in two dimensional fluids are reviewed. With a combination of Monte Carlo and finite size scaling block analysis techniques, accurate values are obtained for the critical temperatures, coexistence densities and the compressibilities of an adsorbed fluid layer in an NVT ensemble.
Isotropic–isotropic phase separation in mixtures of rods and spheres: Some aspects of Monte Carlo simulation in the grand canonical ensemble
2008
Abstract In this article we consider mixtures of non-adsorbing polymers and rod-like colloids in the isotropic phase, which upon the addition of polymers show an effective attraction via depletion forces. Above a certain concentration, the depletant causes phase separation of the mixture. We performed Monte Carlo simulations to estimate the phase boundaries of isotropic–isotropic coexistence. To determine the phase boundaries we simulated in the grand canonical ensemble using successive umbrella sampling [J. Chem. Phys. 120 (2004) 10925]. The location of the critical point was estimated by a finite size scaling analysis. In order to equilibrate the system efficiently, we used a cluster move…
Evidence of validity and measurement invariance by gender of the Vaccination Attitudes Examination (VAX) scale in Colombian university students
2022
Background: Having a valid tool to assess attitudes toward vaccination and identify the concerns that drive vaccine refusal can facilitate population studies and help guide public health interventions. The objective of this study has been to adapt the Vaccination Attitudes Examination (VAX) scale in Colombian university students and to study its psychometric properties in a non-probabilistic sample of 1074 Colombian university students. Methods: A confirmatory factor analysis was used to study the factorial structure. A structural equation model was tested to study concurrent validity and to check whether the factors predicted having received the coronavirus vaccine. Gender-based measuremen…
Accelerating orthodontic tooth movement: a new, minimally-invasive corticotomy technique using a 3D-printed surgical template
2015
Background A reduction in orthodontic treatment time can be attained using corticotomies. The aggressive nature of corticotomy due to the elevation of muco-periosteal flaps and to the duration of the surgery raised reluctance for its employ among patients and dental community. This study aims to provide detailed information on the design and manufacture of a 3D-printed CAD-CAM (computer-aided design and computer-aided manufacturing) surgical guide which can aid the clinician in achieving a minimally-invasive, flapless corticotomy. Material and Methods An impression of dental arches was created; the models were digitally-acquired using a 3D scanner and saved as STereoLithography ( STL ) file…
Conjectural reconstruction from archive drawings: methodological aspects
2018
The digital reconstruction of architectural projects starting from archive sources is a well established disciplinary application useful for the study and analysis of architecture and its relations with the historical context as well as for the representation of volumes and spaces not visible in the original documents. Given the importance recognized to these operations which inevitably involve processes of hermeneusi we propose methodological guidelines for the drafting a protocol limiting arbitrariness as much as possible. The analysis was carried out on three projects by Giuseppe Damiani Almeyda (Capua 1834 - Palermo 1911), Ernesto Basile (Palermo 1857-1932) and Salvatore Benfratello (Pa…