A5057252425- Material Dynamics and Properties
- Phase Equilibria and Thermodynamics
- Advanced Chemical Physics Studies
- nanoparticles nucleation surface interactions
- Spectroscopy and Quantum Chemical Studies
- Electrochemical Analysis and Applications
- Chemical Thermodynamics and Molecular Structure
- Advanced Physical and Chemical Molecular Interactions
- Theoretical and Computational Physics
- Molecular Junctions and Nanostructures
- Advanced Thermodynamics and Statistical Mechanics
- Thermodynamic properties of mixtures
- Solid-state spectroscopy and crystallography
- Machine Learning in Materials Science
- Chemistry Education and Research
- Crystallization and Solubility Studies
- Molecular Spectroscopy and Structure
- Surface and Thin Film Phenomena
- Manufacturing Process and Optimization
- Conducting polymers and applications
- Fullerene Chemistry and Applications
- Catalysis and Oxidation Reactions
- Environmental Sustainability and Education
- Scientific Research and Discoveries
- Statistical Mechanics and Entropy
University of Lisbon
2003-2018
Lusíada University of Lisbon
2004
Este artigo propõe debater resultados da análise configuração paisagem atual de Itapina, município Colatina, estado do Espírito Santo, Brasil, com destaque para o seu núcleo principal ocupação, vistas ao estabelecimento referenciais que possam ser considerados em projetos futuros qualificação urbana lugar. Com base na primeira etapa projeto investigação: ‘Transformação contemporânea polos regionais: apagamento e persistência Itapina Maria Ortiz, Colatina – ES’, trabalho evoluiu...
Phase diagrams for potassium and sodium chlorides are determined by molecular dynamics free energy calculations. Two rigid-ion interaction models, namely, the Born-Mayer-Huggins (BMH) Michielsen-Woerlee-Graaf (MWG) effective pair potentials, have been used. The critical triple point properties discussed compared with available experimental simulation data. MWG model reproduces liquid-gas equilibria better than BMH model, being accordance very good in lowest temperature region of coexistent...
Abstract The development of a DFT force field to describe the adsorption ethanol on Au(111) surfaces is presented. An analytical potential energy function proposed based fitting results by means genetic algorithms. A preliminary test Monte Carlo simulations shows good consistency between and simulation results. They are also related previous theoretical spectroscopic studies methanol gold clusters. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem,
Abstract Potential energy surfaces (PES) are crucial to the study of reactive and nonreactive chemical systems by Monte Carlo (MC) or molecular dynamics (MD) simulations. Ideally, PES should have accuracy provided ab initio calculations be set up as fast possible. Recently, neural networks (NNs) turned out a suitable approach for estimating from initio/DFT datasets. However, properties determined MC MD simulation methods NNs has not yet, our knowledge, been systematically analyzed in terms...
A first-principles interaction potential proposed by Pacheco and Ramalho (PRP) the effective of Girifalco (GP) have been used to model whole phase diagram C60 Gibbs ensemble Gibbs−Duhem integration Monte Carlo methods. The triple-point properties were determined a direct method recently us (Comput. Phys. Commun. 2001, 141, 403). It is based on behavior vapor−liquid simulations at low-temperature limit, it does not involve free-energy calculations. stable liquid for temperatures between 1570...
The Gibbs ensemble Monte Carlo algorithm is discussed in the context of gas-liquid coexistence. details and a Java based program are presented.
Abstract Molecular dynamics simulations of unconstrained alkali halide clusters with 8, 64, 216, 512, 1000, 1728, 2744, 4096, 5832, and 8000 ions have been carried out using the Born–Mayer–Huggins potential. All exhibit first‐order melting freezing transitions. The temperature increases number approaches bulk. Clusters a less than approximately 1000 present hysteresis cycles practically do not phase coexistence. over coexistence during significant part transition region is progressively...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTVapor-Liquid Equilibrium and Structure of Methyl Iodide LiquidF. F. Martins Freitas, Fernando M. S. Silva Fernandes, B. J. Costa CabralCite this: Phys. Chem. 1995, 99, 14, 5180–5186Publication Date (Print):April 1, 1995Publication History Published online1 May 2002Published inissue 1 April 1995https://pubs.acs.org/doi/10.1021/j100014a045https://doi.org/10.1021/j100014a045research-articleACS PublicationsRequest reuse permissionsArticle...
Canonical Monte Carlo simulations, at 298 K, of the adsorption phenol in a dilute aqueous solution on gold electrodes, potential zero charge, are presented. The results suggest that process occurs two distinct and successive steps. Adsorption starts with oxygen atom pointing towards surface aromatic ring quasi-perpendicular orientation relative to surface. This is followed by reorientation parallel configuration. effect solvent analyzed through calculation mean force acting phenol. Despite...
The objective of the present paper is to reassess our previous results and conclusions on simulation model C60 other fullerenes, in view recently reported by authors. We report new sublimation enthalpies good agreement with available experimental data recent theoretical results. Special attention given pressures along coexistent phases. also a comparative study, NVT NpT simulations, supercritical isotherms for Lennard-Jonesium C60, order clarify Gibbs ensemble Gibbs−Duhem Monte Carlo...
A comparative study, strictly by computer simulation, of the phase diagrams and sublimation enthalpies model Cn⩾60 fullerenes is presented. Gibbs ensemble Gibbs−Duhem integration Monte Carlo simulations were carried out with effective potentials Girifalco. The triple-point properties determined a direct method recently proposed us. It based on behavior at lowest temperature limit, it does not involve free-energy calculations or any other theoretical approach. According to present results,...
ADVERTISEMENT RETURN TO ISSUEPREVArticleVapor-Liquid Equilibrium of Argon. Simulation with Nonadditive PotentialsSergio P. J. Rodrigues and Fernando M. S. Silva FernandesCite this: Phys. Chem. 1994, 98, 14, 3917–3920Publication Date (Print):April 1, 1994Publication History Published online1 May 2002Published inissue 1 April 1994https://pubs.acs.org/doi/10.1021/j100065a057https://doi.org/10.1021/j100065a057research-articleACS PublicationsRequest reuse permissionsArticle...