11,143 research outputs found
Computer simulation of liquid crystals
A review is presented of molecular and mesoscopic computer simulations of liquid crystalline systems. Molecular simulation approaches applied to such systems are described and the key findings for bulk phase behaviour are reported. Following this, recently developed lattice Boltzmann (LB) approaches to the mesoscale modelling of nemato-dynamics are reviewed. The article concludes with a discussion of possible areas for future development in this field.</p
Data clustering using a model granular magnet
We present a new approach to clustering, based on the physical properties of
an inhomogeneous ferromagnet. No assumption is made regarding the underlying
distribution of the data. We assign a Potts spin to each data point and
introduce an interaction between neighboring points, whose strength is a
decreasing function of the distance between the neighbors. This magnetic system
exhibits three phases. At very low temperatures it is completely ordered; all
spins are aligned. At very high temperatures the system does not exhibit any
ordering and in an intermediate regime clusters of relatively strongly coupled
spins become ordered, whereas different clusters remain uncorrelated. This
intermediate phase is identified by a jump in the order parameters. The
spin-spin correlation function is used to partition the spins and the
corresponding data points into clusters. We demonstrate on three synthetic and
three real data sets how the method works. Detailed comparison to the
performance of other techniques clearly indicates the relative success of our
method.Comment: 46 pages, postscript, 15 ps figures include
ECOGEN: An open-source tool for multiphase, compressible, multiphysics flows
ECOGEN, a new open-source computational fluid dynamics code is presented. It is a multi-model tool devoted to the simulation of compressible flows. A large range of problems can be solved, from single-phase gas dynamics to multiphase, multiphysics flows including interface problems between pure fluids. This code is suited for strongly unsteady flows. The numerical solver of ECOGEN is implemented in a flexible structure making the code able to compute such complex flows on different kinds of discretization grids. The implemented hyperbolic solver is able to deal with Cartesian geometries as well as unstructured grids. A recent adaptive mesh refinement method is also implemented. Its numerical implementation is presented in detail to help the enthusiastic developer to contribute to this open-source project. Representative test cases are presented to show the tool abilities and to open the gate for future developments
Emerging technologies for the non-invasive characterization of physical-mechanical properties of tablets
The density, porosity, breaking force, viscoelastic properties, and the presence or absence of any structural defects or irregularities are important physical-mechanical quality attributes of popular solid dosage forms like tablets. The irregularities associated with these attributes may influence the drug product functionality. Thus, an accurate and efficient characterization of these properties is critical for successful development and manufacturing of a robust tablets. These properties are mainly analyzed and monitored with traditional pharmacopeial and non-pharmacopeial methods. Such methods are associated with several challenges such as lack of spatial resolution, efficiency, or sample-sparing attributes. Recent advances in technology, design, instrumentation, and software have led to the emergence of newer techniques for non-invasive characterization of physical-mechanical properties of tablets. These techniques include near infrared spectroscopy, Raman spectroscopy, X-ray microtomography, nuclear magnetic resonance (NMR) imaging, terahertz pulsed imaging, laser-induced breakdown spectroscopy, and various acoustic- and thermal-based techniques. Such state-of-the-art techniques are currently applied at various stages of development and manufacturing of tablets at industrial scale. Each technique has specific advantages or challenges with respect to operational efficiency and cost, compared to traditional analytical methods. Currently, most of these techniques are used as secondary analytical tools to support the traditional methods in characterizing or monitoring tablet quality attributes. Therefore, further development in the instrumentation and software, and studies on the applications are necessary for their adoption in routine analysis and monitoring of tablet physical-mechanical properties
Overcomplete Independent Component Analysis via SDP
We present a novel algorithm for overcomplete independent components analysis
(ICA), where the number of latent sources k exceeds the dimension p of observed
variables. Previous algorithms either suffer from high computational complexity
or make strong assumptions about the form of the mixing matrix. Our algorithm
does not make any sparsity assumption yet enjoys favorable computational and
theoretical properties. Our algorithm consists of two main steps: (a)
estimation of the Hessians of the cumulant generating function (as opposed to
the fourth and higher order cumulants used by most algorithms) and (b) a novel
semi-definite programming (SDP) relaxation for recovering a mixing component.
We show that this relaxation can be efficiently solved with a projected
accelerated gradient descent method, which makes the whole algorithm
computationally practical. Moreover, we conjecture that the proposed program
recovers a mixing component at the rate k < p^2/4 and prove that a mixing
component can be recovered with high probability when k < (2 - epsilon) p log p
when the original components are sampled uniformly at random on the hyper
sphere. Experiments are provided on synthetic data and the CIFAR-10 dataset of
real images.Comment: Appears in: Proceedings of the 22nd International Conference on
Artificial Intelligence and Statistics (AISTATS 2019). 21 page
Novel Optimisation Framework for Process Synthesis, Design and Intensification Using Rigorous Models
NMR Techniques for Quantum Control and Computation
Fifty years of developments in nuclear magnetic resonance (NMR) have resulted
in an unrivaled degree of control of the dynamics of coupled two-level quantum
systems. This coherent control of nuclear spin dynamics has recently been taken
to a new level, motivated by the interest in quantum information processing.
NMR has been the workhorse for the experimental implementation of quantum
protocols, allowing exquisite control of systems up to seven qubits in size.
Here, we survey and summarize a broad variety of pulse control and tomographic
techniques which have been developed for and used in NMR quantum computation.
Many of these will be useful in other quantum systems now being considered for
implementation of quantum information processing tasks.Comment: 33 pages, accepted for publication in Rev. Mod. Phys., added
subsection on T_{1,\rho} (V.A.6) and on time-optimal pulse sequences
(III.A.6), redid some figures, made many small changes, expanded reference
Thermophysical Phenomena in Metal Additive Manufacturing by Selective Laser Melting: Fundamentals, Modeling, Simulation and Experimentation
Among the many additive manufacturing (AM) processes for metallic materials,
selective laser melting (SLM) is arguably the most versatile in terms of its
potential to realize complex geometries along with tailored microstructure.
However, the complexity of the SLM process, and the need for predictive
relation of powder and process parameters to the part properties, demands
further development of computational and experimental methods. This review
addresses the fundamental physical phenomena of SLM, with a special emphasis on
the associated thermal behavior. Simulation and experimental methods are
discussed according to three primary categories. First, macroscopic approaches
aim to answer questions at the component level and consider for example the
determination of residual stresses or dimensional distortion effects prevalent
in SLM. Second, mesoscopic approaches focus on the detection of defects such as
excessive surface roughness, residual porosity or inclusions that occur at the
mesoscopic length scale of individual powder particles. Third, microscopic
approaches investigate the metallurgical microstructure evolution resulting
from the high temperature gradients and extreme heating and cooling rates
induced by the SLM process. Consideration of physical phenomena on all of these
three length scales is mandatory to establish the understanding needed to
realize high part quality in many applications, and to fully exploit the
potential of SLM and related metal AM processes
Phase Transitions of Repulsive Two-Component Fermi Gases in Two Dimensions
We predict the phase separations of two-dimensional Fermi gases with
repulsive contact-type interactions between two spin components. Using
density-potential functional theory with systematic semiclassical
approximations, we address the long-standing problem of itinerant
ferromagnetism in realistic settings. We reveal a universal transition from the
paramagnetic state at small repulsive interactions towards ferromagnetic
density profiles at large interaction strengths, with intricate particle-number
dependent phases in between. Building on quantum Monte Carlo results for
uniform systems, we benchmark our simulations against Hartree-Fock calculations
for a small number of trapped fermions. We thereby demonstrate that our
employed corrections to the mean-field interaction energy and especially to the
Thomas-Fermi kinetic energy functional are necessary for reliably predicting
properties of trapped mesoscopic Fermi gases. The density patterns of the
ground state survive at low finite temperatures and confirm the Stoner-type
polarization behavior across a universal interaction parameter, albeit with
substantial quantitative differences that originate in the trapping potential
and the quantum-corrected kinetic energy. We also uncover a zoo of metastable
configurations that are energetically comparable to the ground-state density
profiles and are thus likely to be observed in experiments. We argue that our
density-functional approach can be easily applied to interacting
multi-component Fermi gases in general.Comment: 23 pages, 8 figure
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