scholarly journals Time dependent boundary conditions for large scale atomistic simulations of Richtmyer-Meshkov instabilities

2020 ◽  
Author(s):  
J. E. Hammerberg ◽  
R. Ravelo ◽  
T. C. Germann
Keyword(s):  
Boundary Conditions ◽  
Large Scale ◽  
Time Dependent ◽  
Atomistic Simulations

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

scholarly journals Blow-up analyses in nonlocal reaction diffusion equations with time-dependent coefficients under Neumann boundary conditions

2020 ◽  
Vol 18 (1) ◽  
pp. 1552-1564
Author(s):  
Huimin Tian ◽  
Lingling Zhang
Keyword(s):  
Boundary Conditions ◽  
Blow Up ◽  
Sufficient Conditions ◽  
Neumann Boundary ◽  
Reaction Diffusion ◽  
Neumann Boundary Conditions ◽  
Reaction Diffusion Equations ◽  
Time Dependent ◽  
Diffusion Equations ◽  
Nonlocal Reaction

Abstract In this paper, the blow-up analyses in nonlocal reaction diffusion equations with time-dependent coefficients are investigated under Neumann boundary conditions. By constructing some suitable auxiliary functions and using differential inequality techniques, we show some sufficient conditions to ensure that the solution u ( x , t ) u(x,t) blows up at a finite time under appropriate measure sense. Furthermore, an upper and a lower bound on blow-up time are derived under some appropriate assumptions. At last, two examples are presented to illustrate the application of our main results.

In Situ Tests on Creep Behavior of Rock Mass with Joint or Shearing Zone in Foundation of Large-Scale Hydroelectric Projects

2004 ◽  
Vol 261-263 ◽  
pp. 1097-1102 ◽  
Author(s):  
Jian Liu ◽  
Xia Ting Feng ◽  
Xiu Li Ding ◽  
Huo Ming Zhou
Keyword(s):  
Rock Mass ◽  
Creep Behavior ◽  
Large Scale ◽  
Time Dependent ◽  
Three Gorges Project ◽  
Three Gorges ◽  
The Three Gorges ◽  
The Three Gorges Project

The time-dependent behavior of rock mass, which is generally governed by joints and shearing zones, is of great significance for engineering design and prediction of long-term deformation and stability. In situ creep test is a more effective method than laboratory test in characterizing the creep behavior of rock mass with joint or shearing zone due to the complexity of field conditions. A series of in situ creep tests on granite with joint at the shiplock area of the Three-Gorges Project and basalt with shearing zone at the right abutment of the Xiluodu Project were performed in this study. Based on the test results, the stress-displacement-time responses of the joints and basalt are analyzed, and their time-dependent constitutive model and model coefficients are given, which is crucial for the design to prevent the creep deformations of rock masses from causing the failure of the operation of the shiplock gate at the Three-Gorges Project and long-term stability of the Xiluodu arc dam.

scholarly journals Geometries with mismatched branes

2020 ◽  
Vol 2020 (9) ◽  
Author(s):  
Andreas Karch ◽  
Lisa Randall
Keyword(s):  
Boundary Conditions ◽  
Effective Action ◽  
Cosmological Models ◽  
Time Dependent ◽  
De Sitter ◽  
Stabilization Mechanism ◽  
New Class ◽  
Vacuum Solutions ◽  
Single Coordinate

Abstract We study Randall-Sundrum two brane setups with mismatched brane tensions. For the vacuum solutions, boundary conditions demand that the induced metric on each of the branes is either de Sitter, Anti-de Sitter, or Minkowski. For incompatible boundary conditions, the bulk metric is necessarily time-dependent. This introduces a new class of time-dependent solutions with the potential to address cosmological issues and provide alternatives to conventional inflationary (or contracting) scenarios. We take a first step in this paper toward such solutions. One important finding is that the resulting solutions can be very succinctly described in terms of an effective action involving only the induced metric on either one of the branes and the radion field. But the full geometry cannot necessarily be simply described with a single coordinate patch. We concentrate here on the time- dependent solutions but argue that supplemented with a brane stabilization mechanism one can potentially construct interesting cosmological models this way. This is true both with and without a brane stabilization mechanism.

Cyclic Breathing Simulations in Large Scale Models of the Lung Airway From the Oronasal Opening to the Terminal Bronchioles

2012 ◽  
Author(s):  
D. Keith Walters ◽  
Greg W. Burgreen ◽  
Robert L. Hester ◽  
David S. Thompson ◽  
David M. Lavallee ◽  
...  
Keyword(s):  
Steady State ◽  
Boundary Conditions ◽  
Large Scale ◽  
Whole Body ◽  
Patient Specific ◽  
Cfd Simulations ◽  
Reduced Order ◽  
Scale Models ◽  
Steady State Simulation ◽  
Conducting Zone

Computational fluid dynamics (CFD) simulations were performed for unsteady periodic breathing conditions, using large-scale models of the human lung airway. The computational domain included fully coupled representations of the orotracheal region and large conducting zone up to generation four (G4) obtained from patient-specific CT data, and the small conducting zone (to G16) obtained from a stochastically generated airway tree with statistically realistic geometrical characteristics. A reduced-order geometry was used, in which several airway branches in each generation were truncated, and only select flow paths were retained to G16. The inlet and outlet flow boundaries corresponded to the oronasal opening (superior), the inlet/outlet planes in terminal bronchioles (distal), and the unresolved airway boundaries arising from the truncation procedure (intermediate). The cyclic flow was specified according to the predicted ventilation patterns for a healthy adult male at three different activity levels, supplied by the whole-body modeling software HumMod. The CFD simulations were performed using Ansys FLUENT. The mass flow distribution at the distal boundaries was prescribed using a previously documented methodology, in which the percentage of the total flow for each boundary was first determined from a steady-state simulation with an applied flow rate equal to the average during the inhalation phase of the breathing cycle. The distal pressure boundary conditions for the steady-state simulation were set using a stochastic coupling procedure to ensure physiologically realistic flow conditions. The results show that: 1) physiologically realistic flow is obtained in the model, in terms of cyclic mass conservation and approximately uniform pressure distribution in the distal airways; 2) the predicted alveolar pressure is in good agreement with previously documented values; and 3) the use of reduced-order geometry modeling allows accurate and efficient simulation of large-scale breathing lung flow, provided care is taken to use a physiologically realistic geometry and to properly address the unsteady boundary conditions.

Molecular Dynamics Simulation of a Pullout Test on a Carbon Nanotube in a Polymer Matrix

2014 ◽  
Vol 1700 ◽  
pp. 61-66
Author(s):  
Guttormur Arnar Ingvason ◽  
Virginie Rollin
Keyword(s):  
Molecular Dynamics ◽  
Polymer Matrix ◽  
Large Scale ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Polymer Molecules ◽  
Molecular Potential ◽  
Pull Out ◽  
Walled Carbon Nanotubes

ABSTRACTAdding single walled carbon nanotubes (SWCNT) to a polymer matrix can improve the delamination properties of the composite. Due to the complexity of polymer molecules and the curing process, few 3-D Molecular Dynamics (MD) simulations of a polymer-SWCNT composite have been run. Our model runs on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), with a COMPASS (Condensed phase Optimized Molecular Potential for Atomistic Simulations Studies) potential. This potential includes non-bonded interactions, as well as bonds, angles and dihedrals to create a MD model for a SWCNT and EPON 862/DETDA (Diethyltoluenediamine) polymer matrix. Two simulations were performed in order to test the implementation of the COMPASS parameters. The first one was a tensile test on a SWCNT, leading to a Young’s modulus of 1.4 TPa at 300K. The second one was a pull-out test of a SWCNT from an originally uncured EPON 862/DETDA matrix.

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