Mean-Field critical behavior and ergodicity break in a nonequilibrium one-dimensional RSOS growth model

We investigate the nonequilibrium roughening transition of a one-dimensional restricted solid-on-solid model by directly sampling the stationary probability density of a suitable order parameter as the surface adsorption rate varies. The shapes of the probability density histograms suggest a typical Ginzburg-Landau scenario for the phase transition of the model, and estimates of the "magnetic" exponent seem to confirm its mean-field critical behavior. We also found that the flipping times between the metastable phases of the model scale exponentially with the system size, signaling the breaking of ergodicity in the thermodynamic limit. Incidentally, we discovered that a closely related model not considered before also displays a phase transition with the same critical behavior as the original model. Our results support the usefulness of off-critical histogram techniques in the investigation of nonequilibrium phase transitions. We also briefly discuss in the appendix a good and simple pseudo-random number generator used in our simulations.

Thermal fluctuations and boundary conditions in the lattice Boltzmann method

The lattice Boltzmann method is a popular approach for simulating hydrodynamic interactions in soft matter and complex fluids. The solvent is represented on a discrete lattice whose nodes are populated by particle distributions that propagate on the discrete links between the nodes and undergo local collisions. On large length and time scales, the microdynamics leads to a hydrodynamic flow field that satisfies the Navier-Stokes equation. In this thesis, several extensions to the lattice Boltzmann method are developed. In complex fluids, for example suspensions, Brownian motion of the solutes is of paramount importance. However, it can not be simulated with the original lattice Boltzmann method because the dynamics is completely deterministic. It is possible, though, to introduce thermal fluctuations in order to reproduce the equations of fluctuating hydrodynamics. In this work, a generalized lattice gas model is used to systematically derive the fluctuating lattice Boltzmann equation from statistical mechanics principles. The stochastic part of the dynamics is interpreted as a Monte Carlo process, which is then required to satisfy the condition of detailed balance. This leads to an expression for the thermal fluctuations which implies that it is essential to thermalize all degrees of freedom of the system, including the kinetic modes. The new formalism guarantees that the fluctuating lattice Boltzmann equation is simultaneously consistent with both fluctuating hydrodynamics and statistical mechanics. This establishes a foundation for future extensions, such as the treatment of multi-phase and thermal flows. An important range of applications for the lattice Boltzmann method is formed by microfluidics. Fostered by the "lab-on-a-chip" paradigm, there is an increasing need for computer simulations which are able to complement the achievements of theory and experiment. Microfluidic systems are characterized by a large surface-to-volume ratio and, therefore, boundary conditions are of special relevance. On the microscale, the standard no-slip boundary condition used in hydrodynamics has to be replaced by a slip boundary condition. In this work, a boundary condition for lattice Boltzmann is constructed that allows the slip length to be tuned by a single model parameter. Furthermore, a conceptually new approach for constructing boundary conditions is explored, where the reduced symmetry at the boundary is explicitly incorporated into the lattice model. The lattice Boltzmann method is systematically extended to the reduced symmetry model. In the case of a Poiseuille flow in a plane channel, it is shown that a special choice of the collision operator is required to reproduce the correct flow profile. This systematic approach sheds light on the consequences of the reduced symmetry at the boundary and leads to a deeper understanding of boundary conditions in the lattice Boltzmann method. This can help to develop improved boundary conditions that lead to more accurate simulation results.

Interacting bosons and fermions in three-dimensional optical lattice potentials

This thesis reports on the realization, characterization and analysis of ultracold bosonic and fermionic atoms in three-dimensional optical lattice potentials. Ultracold quantum gases in optical lattices can be regarded as ideal model systems to investigate quantum many-body physics. In this work interacting ensembles of bosonic 87Rb and fermionic 40K atoms are employed to study equilibrium phases and nonequilibrium dynamics. The investigations are enabled by a versatile experimental setup, whose core feature is a blue-detuned optical lattice that is combined with Feshbach resonances and a red-detuned dipole trap to allow for independent control of tunneling, interactions and external confinement. The Fermi-Hubbard model, which plays a central role in the theoretical description of strongly correlated electrons, is experimentally realized by loading interacting fermionic spin mixtures into the optical lattice. Using phase-contrast imaging the in-situ size of the atomic density distribution is measured, which allows to extract the global compressibility of the many-body state as a function of interaction and external confinement. Thereby, metallic and insulating phases are clearly identified. At strongly repulsive interaction, a vanishing compressibility and suppression of doubly occupied lattice sites signal the emergence of a fermionic Mott insulator. In a second series of experiments interaction effects in bosonic lattice quantum gases are analyzed. Typically, interactions between microscopic particles are described as two-body interactions. As such they are also contained in the single-band Bose-Hubbard model. However, our measurements demonstrate the presence of multi-body interactions that effectively emerge via virtual transitions of atoms to higher lattice bands. These findings are enabled by the development of a novel atom optical measurement technique: In quantum phase revival spectroscopy periodic collapse and revival dynamics of the bosonic matter wave field are induced. The frequencies of the dynamics are directly related to the on-site interaction energies of atomic Fock states and can be read out with high precision. The third part of this work deals with mixtures of bosons and fermions in optical lattices, in which the interspecies interactions are accurately controlled by means of a Feshbach resonance. Studies of the equilibrium phases show that the bosonic superfluid to Mott insulator transition is shifted towards lower lattice depths when bosons and fermions interact attractively. This observation is further analyzed by applying quantum phase revival spectroscopy to few-body systems consisting of a single fermion and a coherent bosonic field on individual lattice sites. In addition to the direct measurement of Bose-Fermi interaction energies, Bose-Bose interactions are proven to be modified by the presence of a fermion. This renormalization of bosonic interaction energies can explain the shift of the Mott insulator transition. The experiments of this thesis lay important foundations for future studies of quantum magnetism with fermionic spin mixtures as well as for the realization of complex quantum phases with Bose-Fermi mixtures. They furthermore point towards physics that reaches beyond the single-band Hubbard model.

Adsorption in slit pores and pore-size distribution: A molecular layer structure theory

A new approach is developed to analyze the thermodynamic properties of a sub-critical fluid adsorbed in a slit pore of activated carbon. The approach is based on a representation that an adsorbed fluid forms an ordered structure close to a smoothed solid surface. This ordered structure is modelled as a collection of parallel molecular layers. Such a structure allows us to express the Helmholtz free energy of a molecular layer as the sum of the intrinsic Helmholtz free energy specific to that layer and the potential energy of interaction of that layer with all other layers and the solid surface. The intrinsic Helmholtz free energy of a molecular layer is a function (at given temperature) of its two-dimensional density and it can be readily obtained from bulk-phase properties, while the interlayer potential energy interaction is determined by using the 10-4 Lennard-Jones potential. The positions of all layers close to the graphite surface or in a slit pore are considered to correspond to the minimum of the potential energy of the system. This model has led to accurate predictions of nitrogen and argon adsorption on carbon black at their normal boiling points. In the case of adsorption in slit pores, local isotherms are determined from the minimization of the grand potential. The model provides a reasonable description of the 0-1 monolayer transition, phase transition and packing effect. The adsorption of nitrogen at 77.35 K and argon at 87.29 K on activated carbons is analyzed to illustrate the potential of this theory, and the derived pore-size distribution is compared favourably with that obtained by the Density Functional Theory (DFT). The model is less time-consuming than methods such as the DFT and Monte-Carlo simulation, and most importantly it can be readily extended to the adsorption of mixtures and capillary condensation phenomena.

Automatic refinement of constructive solid geometry models

Geometric information relating to most engineering products is available in the form of orthographic drawings or 2D data files. For many recent computer based applications, such as Computer Integrated Manufacturing (CIM), these data are required in the form of a sophisticated model based on Constructive Solid Geometry (CSG) concepts. A recent novel technique in this area transfers 2D engineering drawings directly into a 3D solid model called `the first approximation'. In many cases, however, this does not represent the real object. In this thesis, a new method is proposed and developed to enhance this model. This method uses the notion of expanding an object in terms of other solid objects, which are either primitive or first approximation models. To achieve this goal, in addition to the prepared subroutine to calculate the first approximation model of input data, two other wireframe models are found for extraction of sub-objects. One is the wireframe representation on input, and the other is the wireframe of the first approximation model. A new fast method is developed for the latter special case wireframe, which is named the `first approximation wireframe model'. This method avoids the use of a solid modeller. Detailed descriptions of algorithms and implementation procedures are given. In these techniques utilisation of dashed line information is also considered in improving the model. Different practical examples are given to illustrate the functioning of the program. Finally, a recursive method is employed to automatically modify the output model towards the real object. Some suggestions for further work are made to increase the domain of objects covered, and provide a commercially usable package. It is concluded that the current method promises the production of accurate models for a large class of objects.

CAD/CAm-assisted breast reconstruction

The application of computer-aided design and manufacturing (CAD/CAM) techniques in the clinic is growing slowly but steadily. The ability to build patient-specific models based on medical imaging data offers major potential. In this work we report on the feasibility of employing laser scanning with CAD/CAM techniques to aid in breast reconstruction. A patient was imaged with laser scanning, an economical and facile method for creating an accurate digital representation of the breasts and surrounding tissues. The obtained model was used to fabricate a customized mould that was employed as an intra-operative aid for the surgeon performing autologous tissue reconstruction of the breast removed due to cancer. Furthermore, a solid breast model was derived from the imaged data and digitally processed for the fabrication of customized scaffolds for breast tissue engineering. To this end, a novel generic algorithm for creating porosity within a solid model was developed, using a finite element model as intermediate.

3-Orders-of-magnitude density control of single-walled carbon nanotube networks by maximizing catalyst activation and dosing carbon supply

Tailoring the density of random single-walled carbon nanotube (SWCNT) networks is of paramount importance for various applications, yet it remains a major challenge due to the insufficient catalyst activation in most growth processes. Here we report on a simple and effective method to maximise the number of active catalyst nanoparticles using catalytic chemical vapor deposition (CCVD). By modulating short pulses of acetylene into a methane-based CCVD growth process, the density of SWCNTs is dramatically increased by up to three orders of magnitude without increasing the catalyst density and degrading the nanotube quality. In the framework of a vapor-liquid-solid model, we attribute the enhanced growth to the high dissociation rate of acetylene at high temperatures at the nucleation stage, which can be effective in both supersaturating the larger catalyst nanoparticles and overcoming the nanotube nucleation energy barrier of the smaller catalyst nanoparticles. These results are highly relevant to numerous applications of random SWCNT networks in next-generation energy, sensing and biomedical devices. © 2011 The Royal Society of Chemistry.

Numerical prediction of load-displacement behaviors of adhesively bonded joints at different extension rates and temperatures

The present work focuses on simulation of nonlinear mechanical behaviors of adhesively bonded DLS (double lap shear) joints for variable extension rates and temperatures using the implicit ABAQUS solver. Load-displacement curves of DLS joints at nine combinations of extension rates and environmental temperatures are initially obtained by conducting tensile tests in a UTM. The joint specimens are made from dual phase (DP) steel coupons bonded with a rubber-toughened adhesive. It is shown that the shell-solid model of a DLS joint, in which substrates are modeled with shell elements and adhesive with solid elements, can effectively predict the mechanical behavior of the joint. Exponent Drucker-Prager or Von Mises yield criterion together with nonlinear isotropic hardening is used for the simulation of DLS joint tests. It has been found that at a low temperature (-20 degrees C), both Von Mises and exponent Drucker-Prager criteria give close prediction of experimental load-extension curves. However. at a high temperature (82 degrees C), Von Mises condition tends to yield a perceptibly softer joint behavior, while the corresponding response obtained using exponent Drucker-Prager criterion is much closer to the experimental load-displacement curve.

Proton magnetic relaxation in (TMA)2HgBr4 and (TMA)2HgI4

Internal motions of the protonic groups have been studied in polycrystalline [(CH3)4N]2HgBr4 and [(CH3)4N]2HgI4 from the temperature dependence of proton spin relaxation time (T 1) and the data analysed according to the spin lattice relaxation model due to Albert and coworkers. The temperature dependence ofT 1 in the above compounds is compared with that in (TMA)2HgCl4 and (TMA)2ZnCl4.

Demonstrating the Usefulness of CAELinux for Computer Aided Engineering using an Example of the Three Dimensional Reconstruction of a Pig Liver

CAELinux is a Linux distribution which is bundled with free software packages related to Computer Aided Engineering (CAE). The free software packages include software that can build a three dimensional solid model, programs that can mesh a geometry, software for carrying out Finite Element Analysis (FEA), programs that can carry out image processing etc. Present work has two goals: 1) To give a brief description of CAELinux 2) To demonstrate that CAELinux could be useful for Computer Aided Engineering, using an example of the three dimensional reconstruction of a pig liver from a stack of CT-scan images. One can note that instead of using CAELinux, using commercial software for reconstructing the liver would cost a lot of money. One can also note that CAELinux is a free and open source operating system and all software packages that are included in the operating system are also free. Hence one can conclude that CAELinux could be a very useful tool in application areas like surgical simulation which require three dimensional reconstructions of biological organs. Also, one can see that CAELinux could be a very useful tool for Computer Aided Engineering, in general.

高Mach数格子Boltzmann模型的改进

对文献「７」所提出的高Ｍａｃｈ数格子Ｂｏｌｔｚｍａｎｎ模型作了改进，克服了原模型拟结果与理论偏差较大、存在色散效应的缺陷，并进一步把Ｍａｃｈ数提高到５以上，据我们所知，这是目前同类研究的最好结果。

Automatic transcription of conversational telephone speech

This paper discusses the Cambridge University HTK (CU-HTK) system for the automatic transcription of conversational telephone speech. A detailed discussion of the most important techniques in front-end processing, acoustic modeling and model training, language and pronunciation modeling are presented. These include the use of conversation side based cepstral normalization, vocal tract length normalization, heteroscedastic linear discriminant analysis for feature projection, minimum phone error training and speaker adaptive training, lattice-based model adaptation, confusion network based decoding and confidence score estimation, pronunciation selection, language model interpolation, and class based language models. The transcription system developed for participation in the 2002 NIST Rich Transcription evaluations of English conversational telephone speech data is presented in detail. In this evaluation the CU-HTK system gave an overall word error rate of 23.9%, which was the best performance by a statistically significant margin. Further details on the derivation of faster systems with moderate performance degradation are discussed in the context of the 2002 CU-HTK 10 × RT conversational speech transcription system. © 2005 IEEE.

Singularity of dynamic stress fields around an interface crack between viscoelastic bodies

The singular nature of the dynamic stress fields around an interface crack located between two dissimilar isotropic linearly viscoelastic bodies is studied. A harmonic load is imposed on the surfaces of the interface crack. The dynamic stress fields around the crack are obtained by solving a set of simultaneous singular integral equations in terms of the normal and tangent crack dislocation densities. The singularity of the dynamic stress fields near the crack tips is embodied in the fundamental solutions of the singular integral equations. The investigation of the fundamental solutions indicates that the singularity and oscillation indices of the stress fields are both dependent upon the material constants and the frequency of the harmonic load. This observation is different from the well-known -1/2 oscillating singularity for elastic bi-materials. The explanation for the differences between viscoelastic and elastic bi-materials can be given by the additional viscosity mismatch in the case of viscoelastic bi-materials. As an example, the standard linear solid model of a viscoelastic material is used. The effects of the frequency and the material constants (short-term modulus, long-term modulus and relaxation time) on the singularity and the oscillation indices are studied numerically.

Studies of molecular bonding, interactions and decomposition reactions on the (001) surface of ruthenium

The interactions of N₂, formic acid and acetone on the Ru(001) surface are studied using thermal desorption mass spectrometry (TDMS), electron energy loss spectroscopy (EELS), and computer modeling.

Low energy electron diffraction (LEED), EELS and TDMS were used to study chemisorption of N₂ on Ru(001). Adsorption at 75 K produces two desorption states. Adsorption at 95 K fills only the higher energy desorption state and produces a (√3 x √3)R30° LEED pattern. EEL spectra indicate both desorption states are populated by N₂ molecules bonded "on-top" of Ru atoms.

Monte Carlo simulation results are presented on Ru(001) using a kinetic lattice gas model with precursor mediated adsorption, desorption and migration. The model gives good agreement with experimental data. The island growth rate was computed using the same model and is well fit by R(t)^m - R(t₀)^m = At, with m approximately 8. The island size was determined from the width of the superlattice diffraction feature.

The techniques, algorithms and computer programs used for simulations are documented. Coordinate schemes for indexing sites on a 2-D hexagonal lattice, programs for simulation of adsorption and desorption, techniques for analysis of ordering, and computer graphics routines are discussed.

The adsorption of formic acid on Ru(001) has been studied by EELS and TDMS. Large exposures produce a molecular multilayer species. A monodentate formate, bidentate formate, and a hydroxyl species are stable intermediates in formic acid decomposition. The monodentate formate species is converted to the bidentate species by heating. Formic acid decomposition products are CO₂, CO, H₂, H₂O and oxygen adatoms. The ratio of desorbed CO with respect to CO₂ increases both with slower heating rates and with lower coverages.

The existence of two different forms of adsorbed acetone, side-on, bonded through the oxygen and acyl carbon, and end-on, bonded through the oxygen, have been verified by EELS. On Pt(111), only the end-on species is observed. On dean Ru(001) and p(2 x 2)O precovered Ru(001), both forms coexist. The side-on species is dominant on clean Ru(001), while O stabilizes the end-on form. The end-on form desorbs molecularly. Bonding geometry stability is explained by surface Lewis acidity and by comparison to organometallic coordination complexes.