Search results for "Simulation"

Best Practices in Constant pH MD Simulations: Accuracy and Sampling

2022

Various approaches have been proposed to include the effect of pH in molecular dynamics (MD) simulations. Among these, the λ-dynamics approach proposed by Brooks and co-workers [Kong, X.; Brooks III, C. L. J. Chem. Phys.1996, 105, 2414−2423] can be performed with little computational overhead and hfor each typeence be used to routinely perform MD simulations at microsecond time scales, as shown in the accompanying paper [Aho, N. et al. J. Chem. Theory Comput.2022, DOI: 10.1021/acs.jctc.2c00516]. At such time scales, however, the accuracy of the molecular mechanics force field and the parametrization becomes critical. Here, we address these issues and provide the community with guidelines on…

Bayesian semiparametric long memory models for discretized event data

2020

We introduce a new class of semiparametric latent variable models for long memory discretized event data. The proposed methodology is motivated by a study of bird vocalizations in the Amazon rain forest; the timings of vocalizations exhibit self-similarity and long range dependence. This rules out Poisson process based models where the rate function itself is not long range dependent. The proposed class of FRActional Probit (FRAP) models is based on thresholding, a latent process. This latent process is modeled by a smooth Gaussian process and a fractional Brownian motion by assuming an additive structure. We develop a Bayesian approach to inference using Markov chain Monte Carlo and show g…

Developing and testing a discrete event simulation model to evaluate budget impacts of diabetes prevention programs

2020

Type 2 diabetes (T2D) is one of the most rapidly increasing non-communicable diseases worldwide. Lifestyle interventions are effective in preventing T2D but also resource intensive. This study evaluated with discrete event simulation (DES) the relative budget impacts of three hypothetical diabetes prevention programs (DPP), including group-based contact intervention, digital program with human coaching and fully automated program. The data for simulation were derived from research literature and national health and population statistics. The model was constructed using the iGrafx Process for Six Sigma software and simulations were carried out for 10 years. All simulated interventions produc…

New Capabilities of the FLUKA Multi-Purpose Code

2022

We would like to deeply thank the CERN Knowledge Transfer and Legal Service teams for their essential and extended support. Our appreciation also goes to the FLUKA.CERN Collaboration Board members for their strong commitment.

Increasing the drying efficiency of cylinder drying

2011

This PhD Thesis concentrates on paper drying: first on the drying rate in a cylinder covered with fabric, enhanced using hot air impingement through the fabric, and its potential effects on paper quality, and second, on the heat transfer rate from hot steam to paper through the cylinder shell. Cylinder drying is a drying method where a heated surface in contact with paper causes water removal from the latter by evaporation. Impingement through the fabric of hot air has been suggested to cause increase in the water removal and drying of paper. Increase in the drying rate by impingement of hot air was confirmed by laboratory tests and by simulations. In laboratory tests the increase in the dr…

Viruses are ancient parasites that have influenced the evolution of contemporary and archaic forms of life

2010

Numerical simulation of low temperature thermal conductance of corrugated nanofibers

2010

Modelling of rotations by using matrix solutions of nonlinear wave equations

2007

A family of matrix solutions of nonlinear wave equations is extended and its application to modelling is given. It is shown that a similarity transformation, induced by the matrix solution, is equivalent to the rotation. Matrix solutions are used for modelling helical motions and vortex rings, simultaneous rotations and particles collision, mapping contraction and pulsating spheres. Geometrical interpretation of the doubling of rotation angle in each step of sequential mapping contraction is given. First Published Online: 14 Oct 2010

A coupled discontinuous Galerkin-Finite Volume framework for solving gas dynamics over embedded geometries

2021

Author(s): Gulizzi, Vincenzo; Almgren, Ann S; Bell, John B | Abstract: We present a computational framework for solving the equations of inviscid gas dynamics using structured grids with embedded geometries. The novelty of the proposed approach is the use of high-order discontinuous Galerkin (dG) schemes and a shock-capturing Finite Volume (FV) scheme coupled via an $hp$ adaptive mesh refinement ($hp$-AMR) strategy that offers high-order accurate resolution of the embedded geometries. The $hp$-AMR strategy is based on a multi-level block-structured domain partition in which each level is represented by block-structured Cartesian grids and the embedded geometry is represented implicitly by a…

Modeling Political Corruption in Spain

2021

Political corruption is a universal phenomenon. Even though it is a cross-country reality, its level of intensity and the manner of its effect vary worldwide. In Spain, the demonstrated political corruption cases that have been echoed by the media in recent years for their economic, judicial and social significance are merely the tip of the iceberg as regards a problem hidden by many interested parties, plus the shortage of the means to fight against it. This study models and quantifies the population at risk of committing political corruption in Spain by identifying and quantifying the drivers that explain political corruption. Having quantified the problem, the model allows changes to be …