Search results for "Modeling"

SHARING THE BENEFITS OF COOPERATION IN HIGH SEAS FISHERIES: A CHARACTERISTIC FUNCTION GAME APPROACH

1998

Thermomechanical effects in the flow of a fluid in porous media

2002

This paper deals with analysis, by methods of extended thermodynamics, of the thermomechanical effects which arise in the flow of a weakly viscous fluid in a porous medium. Under the hypothesis that the fluid fills all the interstices among the powder and that the size of the powder grains and of the interstices is much lower than a suitable characteristic length, linearized field equations are written, which include, in a natural way, terms which take into account the Dufour, Soret, and virtual mass effects. As a limiting case when the evolution time of the heat flux goes to infinite and no entropy flux is carried, the flow of liquid helium II in a porous medium is obtained.

Application of Genetic Algorithm on Parameter Optimization of Three Vehicle Crash Scenarios

2017

Abstract This paper focuses on the development of mathematical models for vehicle frontal crashes. The models under consideration are threefold: a vehicle into barrier, vehicle-occupant and vehicle to vehicle frontal crashes. The first model is represented as a simple spring-mass-damper and the second case consists of a double-spring-mass-damper system, whereby the front mass and the rear mass represent the vehicle chassis and the occupant, respectively. The third model consists of a collision of two vehicles represented by two masses moving in opposite directions. The springs and dampers in the models are nonlinear piecewise functions of displacements and velocities respectively. More spec…

Numerical investigations of single mode gyrotron equation

2009

A stationary problem with the integral boundary condition arising in the mathematical modelling of a gyrotron is numerically investigated. The Chebyshev's polynomials of the second kind are used as the tool of calculations. The main result with physical meaning is the possibility to determine the maximal value of electrons efficiency. First published online: 14 Oct 2010

Adversarial reverse mapping of equilibrated condensed-phase molecular structures

2020

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reve…

Modeling of biomolecular machines in non-equilibrium steady states

2021

Numerical computations have become a pillar of all modern quantitative sciences. Any computation involves modeling--even if often this step is not made explicit--and any model has to neglect details while still being physically accurate. Equilibrium statistical mechanics guides both the development of models and numerical methods for dynamics obeying detailed balance. For systems driven away from thermal equilibrium such a universal theoretical framework is missing. For a restricted class of driven systems governed by Markov dynamics and local detailed balance, stochastic thermodynamics has evolved to fill this gap and to provide fundamental constraints and guiding principles. The next step…

Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability

2021

Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based approach to reverse-map equilibrated molecular structures for condensed-phase systems. Our method combines data-driven and physics-based aspects, leading to high-quality reconstructed structures. In this work, we expand the scope of our model and examine its chemical transferability. To this end, we train deepBackmap solely on homogeneous molecular liquids of small molecules, and apply it to a more challenging polymer melt. We augment the generator's objective w…

FEEDFORWARD CONTROL SCHEMES FOR CHEMICAL PROCESSES: AN ALGORITHMIC APPROACH

1983

Abstract A procedure for the systematic determination of feedforward control schemes for chemical processes is presented and an algorithm is derived. The proposed method makes use of the structural features of the process to be controlled and can be applied to linearized process models. Worked examples show how the algorithm can be a handy tool that systemizes the choice of manipulative and measuring variables in feedforward control schemes for multivariate processes.

Heterogeneous Dinuclear Rhodium(II) Hydroformylation Catalysts—Performance Evaluation and Silsesquioxane-Based Chemical Modeling

2001

Supported, air stable, and reusable hydroformylation catalysts have been prepared by immobilizing dinuclear rhodium(II) complexes bearing ortho-metalated arylphosphane ligands on amorphous silica and mesoporous MCM-41 supports by phosphane tethers. The oligosilsesquioxane model complex of the catalytic site 1 has been prepared analogously and characterized by single-crystal X-ray diffraction analysis.

Static and Dynamic Properties of the Nonframework Cations in Na-Mordenites Zeolite

2004

This work consists of exploring the effect of Si/Al ratio and water content on both the static and dynamic properties of the extra-framework cations in a typical zeolite system Na+-Mordenites. Atomistic simulations based on interatomic potentials and minimisation techniques have been used to determine the location of the cations as a function of the Si/Al ratio and the hydration level. Our calculations showed two different cation behaviours depending on the type of channels that they occupy, the positions of the cations in the main channels being substantially perturbed upon the sorption of water molecules whereas those of the cations located in the small side channels being only slightly s…