Search results for "computer simulation"
showing 10 items of 1054 documents
Virtual darwinian drug design: QSAR inverse problem, virtual combinatorial chemistry, and computational screening.
2001
The generation of diversity and its further selection by an external system is a common mechanism for the evolution of the living species and for the current drug design methods. This assumption allows us to label the methods based on generation and selection of molecular diversity as "Darwinian" ones, and to distinguish them from the structure-based, structure-modulation approaches. An example of a Darwinian method is the inverse QSAR. It consists of the computational generation of candidate chemical structures and their selection according to a previously established QSAR model. New trends in the field of combinatorial chemical syntheses comprise the concepts of virtual combinatorial synt…
The Tensor Networks Anthology: Simulation techniques for many-body quantum lattice systems
2019
We present a compendium of numerical simulation techniques, based on tensor network methods, aiming to address problems of many-body quantum mechanics on a classical computer. The core setting of this anthology are lattice problems in low spatial dimension at finite size, a physical scenario where tensor network methods, both Density Matrix Renormalization Group and beyond, have long proven to be winning strategies. Here we explore in detail the numerical frameworks and methods employed to deal with low-dimension physical setups, from a computational physics perspective. We focus on symmetries and closed-system simulations in arbitrary boundary conditions, while discussing the numerical dat…
Phase transition of light on complex quantum networks
2012
Recent advances in quantum optics and atomic physics allow for an unprecedented level of control over light-matter interactions, which can be exploited to investigate new physical phenomena. In this work we are interested in the role played by the topology of quantum networks describing coupled optical cavities and local atomic degrees of freedom. In particular, using a mean-field approximation, we study the phase diagram of the Jaynes-Cummings-Hubbard model on complex networks topologies, and we characterize the transition between a Mott-like phase of localized polaritons and a superfluid phase. We found that, for complex topologies, the phase diagram is non-trivial and well defined in the…
Parametric self-trapping in the presence of randomized quasi phase matching
2010
We report on experimental evidence of parametric spatial solitons in a quadratic crystal with randomized periodic ferroelectric poling. Two-color self-focusing via quadratic cascading overcomes the diffractive nature of both fundamental and frequency-doubled beams.
On the thermo-mechanical loads and the resultant residual stresses in friction stir processing operations
2008
In friction stir welding and processing both a thermal flux and a mechanical action are exerted on the material determining metallurgical evolutions, changes in the mechanical behaviour and a complex residual stress state. In the paper, the metallurgical changes are examined through numerical simulation and experiments to highlight and distinguish the effects of thermal and mechanical loadings. A particular focus is made on the residual stresses generated during the stir processing of AA7075-T6 aluminium blanks. The predictions of FE model are validated by experimental measurements. Lastly, this paper presents an in-process quenching of the processed blanks for improved mechanical propertie…
Generation of narrowband antisymmetric lamb waves using a formed laser source in the ablative regime
2007
A formed laser source, using a four-element lenticular array, is used in the ablative regime to generate select, narrowband, acoustic plate waves. The arrangement of the array produces acoustical signals that have frequencies compatible with the response of the broadband capacitive air-coupled transducer used in this study. A simplified concept is presented to explain the effect of a line array source on the frequency content of acoustic waves. The analytical model for a point pulse surface displacement is derived from the point load solution to Lamb's problem. The point pulse displacement elements of a line array source are summed mathematically, taking into account all applicable propagat…
A combined molecular dynamics and Monte Carlo study of the approach towards phase separation in colloid-polymer mixtures.
2011
A coarse-grained model for colloid-polymer mixtures is investigated where both colloids and polymer coils are represented as point-like particles interacting with spherically symmetric effective potentials. Colloid-colloid and colloid-polymer interactions are described by Weeks-Chandler-Andersen potentials, while the polymer-polymer interaction is very soft, of strength k(B)T/2 for maximum polymer-polymer overlap. This model can be efficiently simulated both by Monte Carlo and molecular dynamics methods, and its phase diagram closely resembles that of the well-known Asakura-Oosawa model. The static and dynamic properties of the model are presented for systems at critical colloid density, va…
Dosimetric feasibility study for an extracorporeal BNCT application on liver metastases at the TRIGA Mainz
2010
This study investigates the dosimetric feasibility of Boron Neutron Capture Therapy (BNCT) of explanted livers in the thermal column of the research reactor in Mainz. The Monte Carlo code MCNP5 is used to calculate the biologically weighted dose for different ratios of the (10)B-concentration in tumour to normal liver tissue. The simulation results show that dosimetric goals are only partially met. To guarantee effective BNCT treatment the organ has to be better shielded from all gamma radiation.
Estimation of Personalized Minimal Purkinje Systems From Human Electro-Anatomical Maps
2021
The Purkinje system is a heart structure responsible for transmitting electrical impulses through the ventricles in a fast and coordinated way to trigger mechanical contraction. Estimating a patient-specific compatible Purkinje Network from an electro-anatomical map is a challenging task, that could help to improve models for electrophysiology simulations or provide aid in therapy planning, such as radiofrequency ablation. In this study, we present a methodology to inversely estimate a Purkinje network from a patient's electro-anatomical map. First, we carry out a simulation study to assess the accuracy of the method for different synthetic Purkinje network morphologies and myocardial junct…
Optical rogue-wave-like extreme value fluctuations in fiber Raman amplifiers
2008
International audience; We report experimental observation and characterization of rogue wave-like extreme value statistics arising from pump-signal noise transfer in a fiber Raman amplifier. Specifically, by exploiting Raman amplification with an incoherent pump, the amplified signal is shown to develop a series of temporal intensity spikes whose peak power follows a power-law probability distribution. The results are interpreted using a numerical model of the Raman gain process using coupled nonlinear Schrödinger equations, and the numerical model predicts results in good agreement with experiment.