Search results for " Computational"
showing 10 items of 661 documents
Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures
2011
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We describe the determination of temperature in quantum lattice sy…
Inexpensive discrete atomistic model technique for studying excitations on infinite disordered media: the case of orientational glass ArN$_2$
2014
Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a reasonable computational cost. The technique relies on a discrete atomic model to simulate the low-energy behavior of an atomic lattice with molecular impurities. The interaction between different atoms is approximated using a spring like interaction based on the Lennard Jones potential but can be easily adapted to other potentials. The technique allows to solve a statistically representative number of samples with a minimum of computational expense, and us…
On the Sign Problem of the Fermionic Shadow Wave Function
2014
We present a whole series of novel methods to alleviate the sign problem of the Fermionic Shadow Wave Function in the context of Variational Monte Carlo. The effectiveness of our new techniques is demonstrated on the example of liquid 3He. We found that although the variance is substantially reduced, the gain in efficiency is restricted by the increased computational cost. Yet, this development not only extends the scope of the Fermionic Shadow Wave Function, but also facilitates highly accurate Quantum Monte Carlo simulations previously thought not feasible.
Fuzzy Control of Uncertain Nonlinear Systems with Numerical Techniques: A Survey
2019
This paper provides an overview of numerical methods in order to solve fuzzy equations (FEs). It focuses on different numerical methodologies to solve FEs, dual fuzzy equations (DFEs), fuzzy differential equations (FDEs) and partial fuzzy differential equations (PFDEs). The solutions which are produced by these equations are taken to be the controllers. This paper also analyzes the existence of the roots of FEs and some important implementation problems. Finally, several examples are reviewed with different methods.
Dynamic tuning of the director field in liquid crystal shells using block copolymers
2020
When a nematic liquid crystal (LC) is confined on a self-closing spherical shell, topological constraints arise with intriguing consequences that depend critically on how the LC is aligned in the shell. We demonstrate reversible dynamic tuning of the alignment, and thereby the topology, of nematic LC shells stabilized by the nonionic amphiphilic block copolymer Pluronic F127. Deep in the nematic phase, the director is tangential to the interface, but upon approaching the temperature TNI of the nematic-isotropic transition, the director realigns to normal. We link this to a delicate interplay between an interfacial tension that is nearly independent of director orientation, and the configura…
High Order Extrapolation Techniques for WENO Finite-Difference Schemes Applied to NACA Airfoil Profiles
2017
Finite-difference WENO schemes are capable of approximating accurately and efficiently weak solutions of hyperbolic conservation laws. In this context high order numerical boundary conditions have been proven to increase significantly the resolution of the numerical solutions. In this paper a finite-difference WENO scheme is combined with a high order boundary extrapolation technique at ghost cells to solve problems involving NACA airfoil profiles. The results obtained are comparable with those obtained through other techniques involving unstructured meshes.
Approximate Lax–Wendroff discontinuous Galerkin methods for hyperbolic conservation laws
2017
Abstract The Lax–Wendroff time discretization is an alternative method to the popular total variation diminishing Runge–Kutta time discretization of discontinuous Galerkin schemes for the numerical solution of hyperbolic conservation laws. The resulting fully discrete schemes are known as LWDG and RKDG methods, respectively. Although LWDG methods are in general more compact and efficient than RKDG methods of comparable order of accuracy, the formulation of LWDG methods involves the successive computation of exact flux derivatives. This procedure allows one to construct schemes of arbitrary formal order of accuracy in space and time. A new approximation procedure avoids the computation of ex…
Towards human cell simulation
2019
The faithful reproduction and accurate prediction of the phe-notypes and emergent behaviors of complex cellular systems are among the most challenging goals in Systems Biology. Although mathematical models that describe the interactions among all biochemical processes in a cell are theoretically feasible, their simulation is generally hard because of a variety of reasons. For instance, many quantitative data (e.g., kinetic rates) are usually not available, a problem that hinders the execution of simulation algorithms as long as some parameter estimation methods are used. Though, even with a candidate parameterization, the simulation of mechanistic models could be challenging due to the extr…
Efficient simulation of the random-cluster model
2013
The simulation of spin models close to critical points of continuous phase transitions is heavily impeded by the occurrence of critical slowing down. A number of cluster algorithms, usually based on the Fortuin-Kasteleyn representation of the Potts model, and suitable generalizations for continuous-spin models have been used to increase simulation efficiency. The first algorithm making use of this representation, suggested by Sweeny in 1983, has not found widespread adoption due to problems in its implementation. However, it has been recently shown that it is indeed more efficient in reducing critical slowing down than the more well-known algorithm due to Swendsen and Wang. Here, we present…
Numerical and Experimental Investigation of Equivalence Ratio (ER) and Feedstock Particle Size on Birchwood Gasification
2017
This paper discusses the characteristics of Birchwood gasification using the simulated results of a Computational Fluid Dynamics (CFD) model. The CFD model is developed and validated with the experimental results obtained with the fixed bed downdraft gasifier available at the University of Agder (UIA), Norway. In this work, several parameters are examined and given importance, such as producer gas yield, syngas composition, lower heating value (LHV), and cold gas efficiency (CGE) of the syngas. The behavior of the parameters mentioned above is examined by varying the biomass particle size. The diameters of the two biomass particles are 11.5 mm and 9.18 mm. All the parameters investigate wit…