Search results for " simulations"
showing 10 items of 243 documents
Structural Mechanism of N-Methyl-D-Aspartate Receptor Type 1 Partial Agonism
2012
N-methyl-D-aspartate (NMDA) receptors belong to a family of ionotropic glutamate receptors that contribute to the signal transmission in the central nervous system. NMDA receptors are heterotetramers that usually consist of two GluN1 and GluN2 monomers. The extracellular ligand-binding domain (LBD) of a monomer is comprised of discontinuous segments that form the functional domains D1 and D2. While the binding of a full agonist glycine to LBD of GluN1 is linked to cleft closure and subsequent ion-channel opening, partial agonists are known to activate the receptor only sub-maximally. Although the crystal structures of the LBD of related GluA2 receptor explain the mechanism for the partial a…
Memory effects and coverage dependence of surface diffusion in a model adsorption system
1999
We study the coverage dependence of surface diffusion coefficients for a strongly interacting adsorption system O/W(110) via Monte Carlo simulations of a lattice-gas model. In particular, we consider the nature and emergence of memory effects as contained in the corresponding correlation factors in tracer and collective diffusion. We show that memory effects can be very pronounced deep inside the ordered phases and in regions close to first and second order phase transition boundaries. Particular attention is paid to the details of the time dependence of memory effects. The memory effect in tracer diffusion is found to decay following a power law after an initial transient period. This beha…
Thinking outside the box: effects of modes larger than the survey on matter power spectrum covariance
2012
Considering the matter power spectrum covariance matrix, it has recently been found that there is a potentially dominant effect on mildly non-linear scales due to power in modes of size equal to and larger than the survey volume. This {\it beat coupling} effect has been derived analytically in perturbation theory and while it has been tested with simulations, some questions remain unanswered. Moreover, there is an additional effect of these large modes, which has so far not been included in analytic studies, namely the effect on the estimated {\it average} density which enters the power spectrum estimate. In this article, we work out analytic, perturbation theory based expressions including…
Magnetic fields of relativistic jets in active galactic nuclei
2011
The motivation of my work is to understand the role played by the magnetic field in the dynamics and emission of relativistic jets. In order to achieve this objective I have been carrying it out in two parallel ways. In the first of them I have performed numerical magnetohydrodynamic and emission (eRMHD) simulations of relativistic jets. The simulations have been performed in collaboration with the Relativistic Astrophysics Group in the University of Valencia, using a numerical code that solves the RMHD equations in conservative form and cylindrical coordinates with axial symmetry (see Leismann et al., 2005, for more details). I have focused the study on the role played by the magnetic fiel…
Ground-based measured and calculated spectra of actinic flux density and downward UV irradiance in cloudless conditions and their sensitivity to aero…
2003
Ground-based spectral measurements of actinic flux density (300–660 nm wavelength) and downward UV irradiance (300–324 nm) under cloudless conditions have been compared with the results of one-dimensional radiative transfer calculations employing concurrent airborne vertical profile measurements of aerosol particle size distributions. Good agreement (within ±10%) between measured and calculated spectra was found. The remaining differences were explained by uncertainties inherent in the aerosol particle microphysical input data and the column ozone content. A respective sensitivity analysis of the calculated spectra, which was based on the observed variability of microphysical properties, ha…
Spectral surface albedo over Morocco and its impact on radiative forcing of Saharan dust
2011
In May–June 2006, airborne and ground-based solar (0.3–2.2 μm) and thermal infrared (4–42 μm) radiation measurements have been performed in Morocco within the Saharan Mineral Dust Experiment (SAMUM). Upwelling and downwelling solar irradiances have been measured using the Spectral Modular Airborne Radiation Measurement System (SMART)-Albedometer. With these data, the areal spectral surface albedo for typical surface types in southeastern Morocco was derived from airborne measurements for the first time. The results are compared to the surface albedo retrieved from collocated satellite measurements, and partly considerable deviations are observed. Using measured surface and atmospheric prope…
Design and computer simulations of 2D MeX2 solid-state nanopores for DNA and protein detection analysis
2020
Solid-state nanopores (SSN) have emerged as versatile devices for biomolecule analysis. One of the most promising applications of SSN is DNA and protein sequencing, at a low cost and faster than the current standard methods. SSN sequencing is based on the measurement of ionic current variations when a biomolecule embedded in electrolyte is driven through a nanopore under an applied electric potential. As a biomolecule translocates through the nanopore, it occupies the pore volume and blocks the passage of ions. Hence, ultrafast monitoring of ionic flow during the passage of a biomolecule yields information about its structure and chemical properties. The size of the sensing region in SSN is…
Numerical simulations on periprosthetic bone remodeling: a systematic review
2021
Abstract Background and objective The aim of the present study was to review the literature concerning the analysis of periprosthetic bone remodeling through finite element (FE) simulation. Methods A systematic review was conducted on 9 databases, taking into account a ten-year time period (from 2009 until 2020). The inclusion criteria were: articles published in English, publication date after 2009, full text articles, articles containing the keywords both in the abstract and in the title. The articles were classified through the following parameters: dimensionality of the simulation, modelling of the bone-prosthesis interface, output parameters, type of simulated prosthesis, bone remodeli…
Chemical Identification at the Solid–Liquid Interface
2017
Solid-liquid interfaces are decisive for a wide range of natural and technological processes, including fields as diverse as geochemistry and environmental science as well as catalysis and corrosion protection. Dynamic atomic force microscopy nowadays provides unparalleled structural insights into solid-liquid interfaces, including the solvation structure above the surface. In contrast, chemical identification of individual interfacial atoms still remains a considerable challenge. So far, an identification of chemically alike atoms in a surface alloy has only been demonstrated under well-controlled ultrahigh vacuum conditions. In liquids, the recent advent of three-dimensional force mapping…
Effect of stiffness on the phase behavior of cubic lattice chains
2005
Gran canonica Monte Carlo (GCMC) simulazioni assistite da tecniche di riponderazione istogramma sono stati utilizzati per studiare l'effetto della flessibilità catena sul comportamento di soluzione fase di cubi catene reticolari corti con 4-32 segmenti. Ciò è stato fatto variando un parametro di rigidità gradualmente fino alla media calcolata end-to-end distanza avvicinato la lunghezza totale. Per entrambe le catene flessibili e rigide si è riscontrato che la temperatura critica, ottenuta tramite mista analisi dei campi di dimensioni finite, aumentata lunghezza della catena e la densità critica trasferisce a valori più bassi, in accordo con le osservazioni sperimentali. Il estrapolato lungh…