Ab initio molecular dynamics simulation of a room temperature ionic liquid

Ab initio molecular dynamics simulations have been performed for the first time on the room-temperature organic ionic liquid dimethyl imidazolium chloride [DMIM][Cl] using density functional theory. The aim is to compare the local liquid structure with both that obtained from two different classical force fields and from neutron scattering experiments. The local structure around the cation shows significant differences compared to both the classical calculations and the neutron results. In particular, and unlike in the gas-phase ion pair, chloride ions tend to be located near a ring C-H proton in a position suggesting hydrogen bonding. The results are used to suggest ways in which the classical potentials may be improved.

A reactive force field simulation of liquid-liquid phase transitions in phosphorus

A force field model of phosphorus has been developed based on density functional (DF) computations and experimental results, covering low energy forms of local tetrahedral symmetry and more compact (simple cubic) structures that arise with increasing pressure. Rules tailored to DF data for the addition, deletion, and exchange of covalent bonds allow the system to adapt the bonding configuration to the thermodynamic state. Monte Carlo simulations in the N-P-T ensemble show that the molecular (P-4) liquid phase, stable at low pressure P and relatively low temperature T, transforms to a polymeric (gel) state on increasing either P or T. These phase changes are observed in recent experiments at similar thermodynamic conditions, as shown by the close agreement of computed and measured structure factors in the molecular and polymer phases. The polymeric phase obtained by increasing pressure has a dominant simple cubic character, while the polymer obtained by raising T at moderate pressure is tetrahedral. Comparison with DF results suggests that the latter is a semiconductor, while the cubic form is metallic. The simulations show that the T-induced polymerization is due to the entropy of the configuration of covalent bonds, as in the polymerization transition in sulfur. The transition observed with increasing P is the continuation at high T of the black P to arsenic (A17) structure observed in the solid state, and also corresponds to a semiconductor to metal transition. (C) 2004 American Institute of Physics.

Numerical simulation of the charge balance in an EBIT

The electron beam ions traps (EBITs) are widely used to study highly charged ions (HCIs). In an EBIT, a high energy electron beam collides with atoms and ions to generate HCIs in the trap region. It is important to study the physics in the trap. The atomic processes, such as electron impact ionisation (EI), radiative recombination (RR), dielectronic recombination (DR) and charge exchange (CX), occur in the trap and numerical simulation can give some parameters for design, predict the composition and describe charge state evolution in an EBIT [Phys. Rev. A 43 (199 1) 4861]. We are presently developing a new code, which additionally includes a description of the overlaps between the ion clouds of the various charge-states. It has been written so that it can simulate experiments where various machine parameters (e.g. beam energy and current) can vary throughout the simulation and will be able to use cross- sections either based on scaling laws or derived from atomic structure calculations. An object-oriented method is used in developing the new software, which is an efficient way to organize and write code. (C) 2003 Elsevier Science B.V. All rights reserved.

Measurements, modeling and simulation of the off-body radio channel for the implementation of bodyworn antenna diversity at 868 MHz

This paper presents a systematic measurement campaign of diversity reception techniques for use in multiple-antenna wearable systems operating at 868 MHz. The experiments were performed using six time-synchronized bodyworn receivers and considered mobile off-body communications in an anechoic chamber, open office area and a hallway. The cross-correlation coefficient between the signal fading measured by bodyworn receivers was dependent upon the local environment and typically below 0.7. All received signal envelopes were combined in post-processing to study the potential benefits of implementing receiver diversity based upon selection combination, equal-gain and maximal-ratio combining. It is shown that, in an open office area, the 5.7 dB diversity gain obtained using a dual-branch bodyworn maximal-ratio diversity system may be further improved to 11.1 dB if a six-branch system was used. First-and second-order theoretical equations for diversity reception techniques operating in Nakagami fading conditions were used to model the postdetection combined envelopes. Maximum likelihood estimates of the Nakagami-parameter suggest that the fading conditions encountered in this study were generally less severe than Rayleigh. The paper also describes an algorithm that may be used to simulate the measured output of an M-branch diversity combiner operating in independent and identically-distributed Nakagami fading environments.

Validating Injection Stretch-Blow Molding Simulation Through Free Blow Trials

A 2D isothermal finite element simulation of the injection stretch-blow molding (ISBM) process for polyethylene terephthalate (PET) containers has been developed through the commercial finite element package ABAQUS/standard. In this work, the blowing air to inflate the PET preform was modeled through two different approaches: a direct pressure input (as measured in the blowing machine) and a constant mass flow rate input (based on a pressure-volume-time relationship). The results from these two approaches were validated against free blow and free stretch-blow experiments, which were instrumented and monitored through high-speed video. Results show that simulation using a constant mass flow rate approach gave a better prediction of volume vs. time curve and preform shape evolution when compared with the direct pressure approach and hence is more appropriate in modeling the preblowing stage in the injection stretch-blow molding process

Numerical simulation of the charge balance and temperature evolution in an electron beam ion trap

A computer code has been developed to simulate and study the evolution of ion charge states inside the trap region of an electron beam ion trap. In addition to atomic physics phenomena previously included in similar codes such as electron impact ionization, radiative recombination, and charge exchange, several aspects of the relevant physics such as dielectronic recombination, ionization heating, and ion cloud expansion have been included for the first time in the model. The code was developed using object oriented concepts with database support, making it readable, accurate, and well organized. The simulation results show a good agreement with various experiments, and give useful information for selection of operating conditions and experiment design.

Simulation of whole building coupled hygrothermal-airflow transfer in different climates

The coupled heat, air and moisture transfer between building envelopes and indoor air is complicated, and has a significant influence on the indoor environment and the energy performance of buildings. In the paper, a model for predicting coupled multi-zone hygrothermal-airflow transfer is presented. Both heat and moisture transfer in the building envelope and multi-zone indoor airflow are simultaneously considered; their interactions are modeled. The coupled system model is implemented into Matlab–Simulink, and is validated by using a series of testing tools and experiments. The new program is applied to investigate the moisture transfer effect on indoor air humidity and building energy consumption in different climates (hot-humid, temperate and hot-dry climates). The results show that not accounting for hygrothermal effects in modeling will result in overestimation of energy costs for hot and humid climate situations and possible over sizing of plant leading to inefficient operation.

Two-dimensional particle-in-cell simulation of the expansion of a plasma into a rarefied medium

The expansion of a dense plasma through a more rarefied ionized medium has been studied by means of two-dimensional particle-in-cell simulations. The initial conditions involve a density jump by a factor of 100, located in the middle of an otherwise equally dense electron-proton plasma with uniform proton and electron temperatures of 10 eV and 1 keV, respectively. Simulations show the creation of a purely electrostatic collisionless shock together with an ion-acoustic soliton tied to its downstream region. The shock front is seen to evolve in filamentary structures consistently with the onset of the ion-ion instability. Meanwhile, an un-magnetized drift instability is triggered in the core part of the dense plasma. Such results explain recent experimental laser-plasma experiments, carried out in similar conditions, and are of intrinsic relevance to non-relativistic shock scenarios in the solar and astrophysical systems.

Nanoindentation of polysilicon and single crystal silicon: Molecular dynamics simulation and experimental validation

This paper presents novel advances on the deformation behaviour of polycrystalline and single crystal silicon using molecular dynamics (MD) simulation and validation of the same via nanoindentation experiments. In order to unravel the mechanism of deformation, four simulations were performed: Indentation of polycrystalline silicon substrate with a (i) Berkovich pyramidal and a (ii) spherical (arc) indenter, and indentation of a single crystal silicon substrate with these two indenters. The simulation results reveal that high pressure phase transformation (HPPT) in silicon (Si-I to Si-II phase transformation) occurred in all cases, however, its extent and the manner in which it occurred differed significantly between polycrystalline silicon and single crystal silicon, and was the main driver of differences in nanoindentation deformation behaviour between the two types of silicon. An interesting observation was that in polycrystalline silicon, the HPPT was observed to occur preferentially along the grain boundaries than across the grain boundaries. An automated dislocation extraction algorithm (DXA) revealed no dislocations in the deformation zone, suggesting HPPT to be the primary mechanism in inducing plasticity in silicon.

Flow due to multiple jets downstream of a barrage: Experiments, 3-D CFD and depth-averaged modelling

The flow through and downstream of a row of seven open draft tubes in a barrage has been investigated through laboratory experiments in a wide flume, a three-dimensional (3D) computational fluid dynamics simulation, and a two-dimensional depth-averaged computation. Agreement between the experiments and the 3D modeling is shown to be good, including the prediction of an asymmetric Coandă effect. One aim is to determine the distance downstream at which depth-averaged modeling provides a reasonable prediction; this is shown to be approximately 20 tube diameters downstream of the barrage. Upstream of this, the depth-averaged modeling inaccurately predicts water level, bed shear, and the 3D flow field. The 3D model shows that bed shear stress can be markedly magnified near the barrage, particularly where the jets become attached.

Simulation of three-dimension cutting force and tool deflection in the end milling operation based on finite element method

This paper presents a 3D simulation system which is employed in order to predict cutting forces and tool deflection during end-milling operation. In order to verify the accuracy of 3D simulation, results (cutting forces and tool deflection) were compared with those based on the theoretical relationships, in terms of agreement with experiments. The results obtained indicate that the simulation is capable of predicting the cutting forces and tool deflection.

Particle-in-cell simulation study of the interaction between a relativistically moving leptonic micro-cloud and ambient electrons

Context. The jets of compact accreting objects are composed of electrons and a mixture of positrons and ions. These outflows impinge on the interstellar or intergalactic medium and both plasmas interact via collisionless processes. Filamentation (beam-Weibel) instabilities give rise to the growth of strong electromagnetic fields. These fields thermalize the interpenetrating plasmas. 

Aims. Hitherto, the effects imposed by a spatial non-uniformity on filamentation instabilities have remained unexplored. We examine the interaction between spatially uniform background electrons and a minuscule cloud of electrons and positrons. The cloud size is comparable to that created in recent laboratory experiments and such clouds may exist close to internal and external shocks of leptonic jets. The purpose of our study is to determine the prevalent instabilities, their ability to generate electromagnetic fields and the mechanism, by which the lepton micro-cloud transfers energy to the background plasma. 

Methods. A square micro-cloud of equally dense electrons and positrons impinges in our particle-in-cell (PIC) simulation on a spatially uniform plasma at rest. The latter consists of electrons with a temperature of 1 keV and immobile ions. The initially charge- and current neutral micro-cloud has a temperature of 100 keV and a side length of 2.5 plasma skin depths of the micro-cloud. The side length is given in the reference frame of the background plasma. The mean speed of the micro-cloud corresponds to a relativistic factor of 15, which is relevant for laboratory experiments and for relativistic astrophysical outflows. The spatial distributions of the leptons and of the electromagnetic fields are examined at several times. 

Results. A filamentation instability develops between the magnetic field carried by the micro-cloud and the background electrons. The electromagnetic fields, which grow from noise levels, redistribute the electrons and positrons within the cloud, which boosts the peak magnetic field amplitude. The current density and the moduli of the electromagnetic fields grow aperiodically in time and steadily along the direction that is anti-parallel to the cloud's velocity vector. The micro-cloud remains conjoined during the simulation. The instability induces an electrostatic wakefield in the background plasma. 

Conclusions. Relativistic clouds of leptons can generate and amplify magnetic fields even if they have a microscopic size, which implies that the underlying processes can be studied in the laboratory. The interaction of the localized magnetic field and high-energy leptons will give rise to synchrotron jitter radiation. The wakefield in the background plasma dissipates the kinetic energy of the lepton cloud. Even the fastest lepton micro-clouds can be slowed down by this collisionless mechanism. Moderately fast charge- and current neutralized lepton micro-clouds will deposit their energy close to relativistic shocks and hence they do not constitute an energy loss mechanism for the shock.

Modeling and simulation of spray drying processes based on quality by design principles

Tese de doutoramento, Farmácia (Tecnologia Farmacêutica), Universidade de Lisboa, Faculdade de Farmácia, 2014

Multiphysics Simulation of Nanostructured Semiconductor Devices

Thesis (Ph.D.)--University of Washington, 2013

Simulation and dynamics of freeway traffic

This paper presents the new package entitled Simulator of Intelligent Transportation Systems (SITS) and a computational oriented analysis of traffic dynamics. The SITS adopts a microscopic simulation approach to reproduce real traffic conditions considering different types of vehicles, drivers and roads. A set of experiments with the SITS reveal the dynamic phenomena exhibited by this kind of system. For this purpose a modelling formalism is developed that embeds the statistics and the Laplace transform. The results make possible the adoption of classical system theory tools and point out that it is possible to study traffic systems taking advantage of the knowledge gathered with automatic control algorithms. A complementary perspective for the analysis of the traffic flow is also quantified through the entropy measure.