Related papers: Adaptive resolution molecular dynamics simulation …
We present an adaptive extension of probe based global illumination solution that enhances the response to dynamic changes in the scene while while also enabling an order of magnitude increase in probe count. Our adaptive sampling strategy…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
Adaptive control provides techniques for adjusting control parameters in real time to maintain system performance despite unknown or changing process parameters. These methods use real data to tune controllers and adjust plant models or…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
We present an adaptive multiresolution method for the numerical simulation of ideal magnetohydrodynamics in two space dimensions. The discretization uses a finite volume scheme based on a Cartesian mesh and an explicit compact Rung-Kutta…
The use of adaptive spatial resolution to simulate flows of practical interest using Smoothed Particle Hydrodynamics (SPH) is of considerable importance. Recently, Muta and Ramachandran [1] have proposed an efficient adaptive SPH method…
In this work, we present a solution to the challenging problem of reconstructing liquids from image data. The challenges in reconstructing liquids, which is not faced in previous reconstruction works on rigid and deforming surfaces, lies in…
A fully adaptive methodology is developed for reducing the complexity of large dissipative systems. This represents a significant step towards extracting essential physical knowledge from complex systems, by addressing the challenging…
We consider adapting a canonical computer model calibration apparatus, involving coupled Gaussian process (GP) emulators, to a computer experiment simulating radiative shock hydrodynamics that is orders of magnitude larger than what can…
In this paper we address the problem of matching two images with two different resolutions: a high-resolution image and a low-resolution one. The difference in resolution between the two images is not known and without loss of generality…
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods…
Time-resolved studies have so far relied on rapidly triggering a photo-induced dynamic in chemical or biological ions or molecules and subsequently probing them with a beam of fast moving photons or electrons that crosses the studied…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…
Tailored mixing inside individual droplets could be useful to ensure that reactions within microscopic discrete fluid volumes, which are used as microreactors in ``digital microfluidic'' applications, take place in a controlled fashion. In…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…