Topic
Continuum Modeling
About: Continuum Modeling is a research topic. Over the lifetime, 500 publications have been published within this topic receiving 12119 citations.
Papers published on a yearly basis
Papers
TL;DR: The polarizable continuum model (PCM) as discussed by the authors was used for the calculation of molecular energies, structures, and properties in liquid solution, in order to extend its range of applications and to improve its accuracy.
Abstract: The polarizable continuum model (PCM), used for the calculation of molecular energies, structures, and properties in liquid solution has been deeply revised, in order to extend its range of applications and to improve its accuracy. The main changes effect the definition of solute cavities, of solvation charges and of the PCM operator added to the molecular Hamiltonian, as well as the calculation of energy gradients, to be used in geometry optimizations. The procedure can be equally applied to quantum mechanical and to classical calculations; as shown also with a number of numerical tests, this PCM formulation is very efficient and reliable. It can also be applied to very large solutes, since all the bottlenecks have been eliminated to obtain a procedure whose time and memory requirements scale linearly with solute size. The present procedure can be used to compute solvent effects at a number of different levels of theory on almost all the chemical systems which can be studied in vacuo.
2,361 citations
TL;DR: In this article, the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models has been used to determine the effective continuum geometry of a graphene sheet.
682 citations
Book•
23 May 1991TL;DR: This first volume introduces concepts of modelling physical systems through a set of differential and/or difference equations, and enhances the scientific understanding of the authors' physical world by codifying (organizing) knowledge about this world, and supports engineering design by allowing the reader to assess the consequences of a particular design alternative before it is actually built.
Abstract: A comprehensive and systematic introduction is presented for the concepts associated with 'modeling', involving the transition from a physical system down to an abstract description of that system in the form of a set of differential and/or difference equations, and basing its treatment of modeling on the mathematics of dynamical systems. Attention is given to the principles of passive electrical circuit modeling, planar mechanical systems modeling, hierarchical modular modeling of continuous systems, and bond-graph modeling. Also discussed are modeling in equilibrium thermodynamics, population dynamics, and system dynamics, inductive reasoning, artificial neural networks, and automated model synthesis.
571 citations
TL;DR: In this paper, the authors examined the use of a continuum damage model to predict strength and size effects in notched carbon-epoxy laminates and found that the model is the most accurate technique to predict size effects.
499 citations
TL;DR: In this paper, a review of recent achievements in the dendrite modeling problem, using two distinct length scale approaches, are summarized, and it is demonstrated that when the atomistic and continuum level approaches are combined, accurate and parameter free predictions of dendritic growth velocities are possible.
Abstract: Due to its technological importance, modeling of dendrite growth in pure metals and alloys remains a significant challenge in the field of materials science. In this review recent achievements in the dendrite modeling problem, using two distinct length scale approaches, are summarized. At the nanometer scale, molecular dynamics and Monte Carlo techniques have been developed to extract two important properties of the solid–liquid interface: the kinetic coefficient and the solid–liquid interfacial free energy. Perhaps more importantly the atomistic simulation methods are capable of accurately determining the small, yet crucially important, anisotropies of these parameters. At the mesoscopic scale, advances in phase field modeling have largely overcome the numerical problem associated with the large disparity in length scales typically found in dendrite growth. It is demonstrated that, when the atomistic and continuum level approaches are combined, accurate and parameter free predictions of dendrite growth velocities are possible. In addition, extensions of atomistic and phase field modeling to the case of binary alloys are described.
417 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2021 | 23 |
| 2020 | 15 |
| 2019 | 22 |
| 2018 | 12 |
| 2017 | 29 |
| 2016 | 29 |