Search results for "Simulation."
showing 10 items of 4779 documents
Numerical simulation of fatigue-driven delamination using interface elements
2005
This paper presents a computational technique for the prediction of fatigue-driven delamination growth in composite materials. The interface element, which has been extensively applied to predict delamination growth due to static loading, has been modified to incorporate the effects of cyclic loading. Using a damage mechanics formulation, the constitutive law for the interface element has been extended by incorporating a modified version of a continuum fatigue damage model. The paper presents details of the fatigue degradation strategy and examples of the predicted fatigue delamination growth in mode I, mode II and mixed mode I/II are presented to demonstrate that the numerical model mimics…
The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations
2011
Density functional molecular dynamics simulations have been performed in the NVT ensemble (moles (N), volume (V) and temperature (T)) on a system formed by ten acetone molecules at a temperature of 2000 K and density ρ = 1.322 g cm(-3). These conditions resemble closely those realized at the interface of an acetone vapor bubble in the early stages of supercompression experiments and result in an average pressure of 5 GPa. Two relevant reactive events occur during the simulation: the condensation of two acetone molecules to give hexane-2,5-dione and dihydrogen and the isomerization to the enolic propen-2-ol form. The mechanisms of these events are discussed in detail.
Never Cared for What They Do: High Structural Stability of Guanine-Quadruplexes in the Presence of Strand-Break Damage
2022
DNA integrity is an important factor that assures genome stability and, more generally, the viability of cells and organisms. In the presence of DNA damage, the normal cell cycle is perturbed when cells activate their repair processes. Although efficient, the repair system is not always able to ensure complete restoration of gene integrity. In these cases, mutations not only may occur, but the accumulation of lesions can either lead to carcinogenesis or reach a threshold that induces apoptosis and programmed cell death. Among the different types of DNA lesions, strand breaks produced by ionizing radiation are the most toxic due to the inherent difficultly of repair, which may lead to genomi…
Interaction between turbulent structures and particles in roughened channel
2016
Abstract The distribution of inertial particles in turbulent flows is highly non-uniform and is driven by the local dynamics of the turbulent structures of the underlying carrier flow field. In the specific context of dilute particle-laden wall-bounded flows, deposition and resuspension mechanisms are dominated by the interaction between inertial particles and coherent turbulent structures characteristic of the wall region. The macroscopic behavior of these two-phase systems is influenced by particle inertia, which plays a role at the microscale of a single dispersed element. These turbulent structures, which control the turbulent regeneration cycles, are strongly affected by the wall rough…
Novel σ1 antagonists designed for tumor therapy: Structure – activity relationships of aminoethyl substituted cyclohexanes
2021
Abstract Depending on the substitution pattern and stereochemistry, 1,3-dioxanes 1 with an aminoethyl moiety in 4-position represent potent σ1 receptor antagonists. In order to increase the stability, a cyclohexane ring first replaced the acetalic 1, 3-dioxane ring of 1. A large set of aminoethyl substituted cyclohexane derivatives was prepared in a six-step synthesis. All enantiomers and diastereomers were separated by chiral HPLC at the stage of the primary alcohol 7, and their absolute configuration was determined by CD spectroscopy. Neither the relative nor the absolute configuration had a large impact on the σ1 affinity. The highest σ1 affinity was found for cis-configured benzylamines…
Inverse Conformational Selection in Lipid–Protein Binding
2021
International audience; Interest in lipid interactions with proteins and other biomolecules is emerging not only in fundamental biochemistry but also in the field of nanobiotechnology where lipids are commonly used, for example, in carriers of mRNA vaccines. The outward-facing components of cellular membranes and lipid nanoparticles, the lipid headgroups, regulate membrane interactions with approaching substances, such as proteins, drugs, RNA, or viruses. Because lipid headgroup conformational ensembles have not been experimentally determined in physiologically relevant conditions, an essential question about their interactions with other biomolecules remains unanswered: Do headgroups excha…
Three-dimensional solvation structure of ethanol on carbonate minerals
2020
Calcite and magnesite are important mineral constituents of the earth’s crust. In aqueous environments, these carbonates typically expose their most stable cleavage plane, the (10.4) surface. It is known that these surfaces interact with a large variety of organic molecules, which can result in surface restructuring. This process is decisive for the formation of biominerals. With the development of 3D atomic force microscopy (AFM) it is now possible to image solid–liquid interfaces with unprecedented molecular resolution. However, the majority of 3D AFM studies have been focused on the arrangement of water at carbonate surfaces. Here, we present an analysis of the assembly of ethanol – an o…
Polarization-domain-wall complexes in fiber lasers
2013
To study the possible build-up of polarization-domain-walls (PDWs) in fiber laser cavities, an erbium-doped fiber ring laser was used and a wide range of vector polarization dynamics that can be selected at a given pump power, by using the degrees of freedom of two intracavity polarization controllers (PC) was investigated. A simple theoretical model that explains polarization switching in fiber ring lasers featuring a normally dispersive cavity with a typical, moderate, level of birefringence is presented. Such polarization dynamics, based on a special class of polarization-domain-wall structures, agrees qualitatively well with experimental observations. The paper stresses on the complex a…
A spontaneous mitonuclear epistasis converging on Rieske Fe-S protein exacerbates complex III deficiency in mice
2020
We previously observed an unexpected fivefold (35 vs. 200 days) difference in the survival of respiratory chain complex III (CIII) deficient Bcs1lp.S78G mice between two congenic backgrounds. Here, we identify a spontaneous homoplasmic mtDNA variant (m.G14904A, mt-Cybp.D254N), affecting the CIII subunit cytochrome b (MT-CYB), in the background with short survival. We utilize maternal inheritance of mtDNA to confirm this as the causative variant and show that it further decreases the low CIII activity in Bcs1lp.S78G tissues to below survival threshold by 35 days of age. Molecular dynamics simulations predict D254N to restrict the flexibility of MT-CYB ef loop, potentially affecting RISP dyna…
Modeling crowd dynamics through coarse-grained data analysis
2018
International audience; Understanding and predicting the collective behaviour of crowds is essential to improve the efficiency of pedestrian flows in urban areas and minimize the risks of accidents at mass events. We advocate for the development of crowd traffic management systems, whereby observations of crowds can be coupled to fast and reliable models to produce rapid predictions of the crowd movement and eventually help crowd managers choose between tailored optimization strategies. Here, we propose a Bi-directional Macroscopic (BM) model as the core of such a system. Its key input is the fundamental diagram for bi-directional flows, i.e. the relation between the pedestrian fluxes and d…