Search results for "Simulation"
showing 10 items of 5095 documents
The planar two-body problem for spheroids and disks
2021
We outline a new method suggested by Conway (2016) for solving the two-body problem for solid bodies of spheroidal or ellipsoidal shape. The method is based on integrating the gravitational potential of one body over the surface of the other body. When the gravitational potential can be analytically expressed (as for spheroids or ellipsoids), the gravitational force and mutual gravitational potential can be formulated as a surface integral instead of a volume integral, and solved numerically. If the two bodies are infinitely thin disks, the surface integral has an analytical solution. The method is exact as the force and mutual potential appear in closed-form expressions, and does not invol…
Production and detection of atomic hexadecapole at Earth's magnetic field
2007
Anisotropy of atomic states is characterized by population differences and coherences between Zeeman sublevels. It can be efficiently created and probed via resonant interactions with light, the technique which is at the heart of modern atomic clocks and magnetometers. Recently, nonlinear magneto-optical techniques have been developed for selective production and detection of higher polarization moments, hexadecapole and hexacontatetrapole, in the ground states of the alkali atoms. Extension of these techniques into the range of geomagnetic fields is important for practical applications. This is because hexadecapole polarization corresponding to the $\Delta M=4$ Zeeman coherence, with maxim…
A second strain gradient elasticity theory with second velocity gradient inertia – Part II: Dynamic behavior
2013
Abstract This paper is the sequel of a companion Part I paper devoted to the constitutive equations and to the quasi-static behavior of a second strain gradient material model with second velocity gradient inertia. In the present Part II paper, a multi-cell homogenization procedure (developed in the Part I paper) is applied to a nonhomogeneous body modelled as a simple material cell system, in conjunction with the principle of virtual work (PVW) for inertial actions (i.e. momenta and inertia forces), which at the macro-scale level takes on the typical format as for a second velocity gradient inertia material model. The latter (macro-scale) PVW is used to determine the equilibrium equations …
A gradient elasticity theory for second-grade materials and higher order inertia
2012
Abstract Second-grade elastic materials featured by a free energy depending on the strain and the strain gradient, and a kinetic energy depending on the velocity and the velocity gradient, are addressed. An inertial energy balance principle and a virtual work principle for inertial actions are envisioned to enrich the set of traditional theoretical tools of thermodynamics and continuum mechanics. The state variables include the body momentum and the surface momentum, related to the velocity in a nonstandard way, as well as the concomitant mass-accelerations and inertial forces, which do intervene into the motion equations and into the force boundary conditions. The boundary traction is the …
A computational study of the lowest singlet and triplet states of neutral and dianionic 1,2-substituted icosahedral and octahedralo-carboranes
2006
This work introduces a calibrated B3LYP/6-31G(d) study on the electronic structure of singlet and triplet neutral species of 1,2-substituted icosahedral 1,2-R(2)-1,2-C(2)B(10)H(10) and octahedral 1,2-R(2)-1,2-C(2)B(4)H(4) molecules with R = {H, OH, SH, NH(2), PH(2), CH(3), SiH(3)} and their respective dianions formed by proton removal on each R group. A variety of small adiabatic singlet-triplet gaps DeltaE(ST) are obtained from these systems ranging from 2.93 eV (R = NH(2)) <or= DeltaE(ST) <or= 3.98 eV (R = SiH(3)) for the icosahedral neutrals and 1.56 eV (R = NH(2)) <or= DeltaE(ST) <or= 4.13 eV (R = SiH(3)) for the octahedral neutrals, these gaps being globally smaller for the dianionic s…
Liquid structure of a water-in-salt electrolyte with a remarkably asymmetric anion
2021
Water-in-salt systems, i.e., super-concentrated aqueous electrolytes, such as lithium bis(trifluoromethanesulfonyl)imide (21 mol/kgwater), have been recently discovered to exhibit unexpectedly large electrochemical windows and high lithium transference numbers, thus paving the way to safe and sustainable charge storage devices. The peculiar transport features in these electrolytes are influenced by their intrinsically nanoseparated morphology, stemming from the anion hydrophobic nature and manifesting as nanosegregation between anions and water domains. The underlying mechanism behind this structure-dynamics correlation is, however, still a matter of strong debate. Here, we enhance the apol…
QSAR Modeling ANTI-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants
2004
Results of using descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase (RT) inhibitors are reported. Presence of different chemical elements in molecular structure of the inhibitors and the presence of Morgan extended connectivity values of zeroth-, first- and second order have been examined as local graph invariants in the labeled hydrogen-filled graphs. By Monte Carlo method optimization procedure, values of the CWs which produce as large values as possible of correlation coefficient between the numerical data on the anti-HIV-1 potencies and values of the descriptors on the training s…
Anti-inflammatory and tight junction protective activity of the herbal preparation STW 5-II on mouse intestinal organoids
2021
Abstract Background Irritable bowel syndrome (IBS) is a functional bowel disorder, in which recurrent abdominal pain is associated with defecation or a change in bowel habits. STW 5-II is a combination of six medicinal herbs with a clinically proven efficacy in managing IBS. Aim This study aims to establish an in vitro IBS model using mouse intestinal organoids and to explore the anti-inflammatory and tight junction protective activities of the multi-herbal preparation STW 5-II. Methods Intestinal organoids were cultured in 1:1 Matrigel™ and medium domes. Inflammation and tight junction disruption were induced by a cocktail of cytokines (TNFα, IFNγ, IL-1β, IL-6) and bacterial proteins (LPS,…
A membrane computing simulator of trans-hierarchical antibiotic resistance evolution dynamics in nested ecological compartments (ARES)
2015
In this article, we introduce ARES (Antibiotic Resistance Evolution Simulator) a software device that simulates P-system model scenarios with five types of nested computing membranes oriented to emulate a hierarchy of eco-biological compartments, i.e. a) peripheral ecosystem; b) local environment; c) reservoir of supplies; d) animal host; and e) host's associated bacterial organisms (microbiome). Computational objects emulating molecular entities such as plasmids, antibiotic resistance genes, antimicrobials, and/or other substances can be introduced into this framework and may interact and evolve together with the membranes, according to a set of pre-established rules and specifications. AR…
A Novel Series of Acylhydrazones as Potential Anti-Candida Agents: Design, Synthesis, Biological Evaluation and In Silico Studies
2019
In the context of an increased incidence of invasive fungal diseases, there is an imperative need of new antifungal drugs with improved activity and safety profiles. A novel series of acylhydrazones bearing a 1,4-phenylene-bisthiazole scaffold was designed based on an analysis of structures known to possess anti-Candida activity obtained from a literature review. Nine final compounds were synthesized and evaluated in vitro for their inhibitory activity against various strains of Candida spp. The anti-Candida activity assay revealed that some of the new compounds are as active as fluconazole against most of the tested strains. A molecular docking study was conducted in order to evaluate the …