Search results for "dynamics"

Some techniques for improving the resolution of finite difference component-wise WENO schemes for polydisperse sedimentation models

2014

Polydisperse sedimentation models can be described by a system of conservation laws for the concentration of each species of solids. Some of these models, as the Masliyah-Locket-Bassoon model, can be proven to be hyperbolic, but its full characteristic structure cannot be computed in closed form. Component-wise finite difference WENO schemes may be used in these cases, but these schemes suffer from an excessive diffusion and may present spurious oscillations near shocks. In this work we propose to use a flux-splitting that prescribes less numerical viscosity for component-wise finite difference WENO schemes. We compare this technique with others to alleviate the diffusion and oscillatory be…

A method for detecting vacancy diffusion in molecular dynamics

1992

Exploring chemical reactivity of complex systems with path-based coordinates: role of the distance metric.

2014

Path-based reaction coordinates constitute a valuable tool for free-energy calculations in complex processes. When a reference path is defined by means of collective variables, a nonconstant distance metric that incorporates the nonorthonormality of these variables should be taken into account. In this work, we show that, accounting for the correct metric tensor, these kind of variables can provide iso-hypersurfaces that coincide with the iso-committor surfaces and that activation free energies equal the value that would be obtained if the committor function itself were used as reaction coordinate. The advantages of the incorporation of the variable metric tensor are illustrated with the an…

Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics

2021

To date, computational approaches have been recognized as a key component in drug design and discovery workflows. Developed to help researchers save time and reduce costs, several computational tools have been developed and implemented in the last twenty years. At present, they are routinely used to identify a therapeutic target, understand ligand–protein and protein–protein interactions, and identify orthosteric and allosteric binding sites, but their primary use remains the identification of hits through ligand-based and structure-based virtual screening and the optimization of lead compounds, followed by the estimation of the binding free energy. The repurposing of an old drug for the tr…

Towards a Rational Design of Antibody Catalysts through Computational Chemistry

2004

Financial Fragility and Interacting Units: an Exercise

2010

This paper assumes that financial fluctuations are the result of the dynamic interaction between liquidity and solvency conditions of individual financial units. The framework is designed as a heterogeneous agent model which proceeds through discrete time steps within a finite time horizon. The interaction at the microlevel between financial units and the market maker, who is in charge of clearing the market, produces interesting complex dynamics. The model is analyzed by means of numerical simulations and agent-based computational economics (ACE) approach. The behaviour and evolution of financial units are studied for different parameter regimes in order to show the importance of the param…

Regional variation of wall shear stress in ascending thoracic aortic aneurysms.

2014

The development of an ascending thoracic aortic aneurysm is likely caused by excessive hemodynamic loads exerted on the aneurysmal wall. Computational fluid-dynamic analyses were performed on patient-specific ascending thoracic aortic aneurysms obtained from patients with either bicuspid aortic valve or tricuspid aortic valve to evaluate hemodynamic and wall shear parameters, imparting aneurysm enlargement. Results showed an accelerated flow along the outer aortic wall with helical flow in the aneurysm center for bicuspid aortic valve ascending thoracic aortic aneurysms. In a different way, tricuspid aortic valve ascending thoracic aortic aneurysms exhibited normal systolic flow without su…

Numerical methods in the design process of a sailing yacht

2014

Stochastic analysis of dynamical systems with delayed control forces

2006

Abstract Reduction of structural vibration in actively controlled dynamical system is usually performed by means of convenient control forces dependent of the dynamic response. In this paper the existent studies will be extended to dynamical systems subjected to non-normal delta-correlated random process with delayed control forces. Taylor series expansion of the control forces has been introduced and the statistics of the dynamical response have been obtained by means of the extended Ito differential rule. Numerical application provided shows the capabilities of the proposed method to analyze stochastic dynamic systems with delayed actions under delta-correlated process contrasting statist…

Efficient parallel computations of flows of arbitrary fluids for all regimes of Reynolds, Mach and Grashof numbers

2002

This paper presents a unified numerical method able to address a wide class of fluid flow problems of engineering interest. Arbitrary fluids are treated specifying totally arbitrary equations of state, either in analytical form or through look‐up tables. The most general system of the unsteady Navier–Stokes equations is integrated with a coupled implicit preconditioned method. The method can stand infinite CFL number and shows the efficiency of a quasi‐Newton method independent of the multi‐block partitioning on parallel machines. Computed test cases ranging from inviscid hydrodynamics, to natural convection loops of liquid metals, and to supersonic gasdynamics, show a solution efficiency i…