Search results for "boundary"
showing 10 items of 1626 documents
Redox potentials and acidity constants from density functional theory based molecular dynamics.
2014
CONSPECTUS: All-atom methods treat solute and solvent at the same level of electronic structure theory and statistical mechanics. All-atom computation of acidity constants (pKa) and redox potentials is still a challenge. In this Account, we review such a method combining density functional theory based molecular dynamics (DFTMD) and free energy perturbation (FEP) methods. The key computational tool is a FEP based method for reversible insertion of a proton or electron in a periodic DFTMD model system. The free energy of insertion (work function) is computed by thermodynamic integration of vertical energy gaps obtained from total energy differences. The problem of the loss of a physical refe…
The Monte San Nicola section (Sicily) revisited: A potential unit-stratotype of the Gelasian Stage
2022
The Monte San Nicola area (Southern Sicily) offers a spectacular exposure of open-marine sediments that were employed in 1998 for defining the Global Stratotype Section and Point (GSSP) of the Gelasian Stage (Upper Pliocene). After the lowering of the Pliocene/Pleistocene boundary to ca. 2.6 Ma in 2010, the Gelasian GSSP has been redefined as the base of both the Pleistocene Series and the Quaternary Period, which increased its importance and visibility within the scientific community. However, documentation on the Monte San Nicola reference section is still sparse. In the light of its renewed status, we decided to undertake a complete revision of the Gelasian Stage in its type area, in ord…
Convergence of Boobnov-Galerkin Method Exemplified
2004
In this Note, Boobnov–Galerkin’s method is proved to converge to an exact solution for an applied mechanics problem. We address in detail the interrelation of Boobnov–Galerkin method and the exact solution in the beam deflection problems. Namely, we show the coincidence of these two methods for clamped–clamped boundary conditions, using an alternative set of functions proposed by Filonenko-Borodich.12 Received 25 February 2003; accepted for publication 13 March 2004. Copyright c 2004 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved. Copies of this paper may be made for personal or internal use, on condition that the copier pay the $10.00 per-copy fee to th…
Body forces and thermoelasticity in the SGBEM
2003
This paper proposes a revisiting of the displacement method performed through a domain substructuring into macro-zones named BelementsThis paper proposes a revisiting of the displacement method performed through a domain substructuring into macro-zones named Belements in the ambit of the Symmetric Galerkin Boundary Element Method. The external actions are the boundary forces and the constraint subsidings, as well as the body forces b and the anelastic strains ϑ . In order better to connect the method to the boundary geometry of each B-element the volume integrals of b and ϑ are transformed into line integrals in the discretized B-elements. The KARNAK sGbem program is utilized for some examp…
3 Probing and Modelling of Galvanic Coupling Phenomena in Localized Corrosion
2011
The basic driving force of localized corrosion or corrosion protection in numerous cases is the galvanic coupling of which the dimensional aspect is fixed by a combination of scales regarding interfacial processes or properties. At the electrolyte–metal interface, it is necessary to consider the microstructure (including all real-time modification induced for example by applied stresses), the possible chemical changes at the surface of the material, and the electrolyte conductivity contribution, among others factors.
Implicit-explicit and explicit projection schemes for the unsteady incompressible Navier–Stokes equations using a high-order dG method
2017
Abstract A modified version of the projection scheme [19] is proposed, which does not show a lower limit for the time step in contrast to the limits of stability observed numerically for some projection type schemes. An advantage of the proposed scheme is that the right-hand side of the Poisson equation for the pressure is independent of the time step. An explicit version of the current scheme is also provided besides the implicit-explicit one. For the implicit-explicit version, we retain divergence of the viscous terms on the right-hand side of the Poisson equation in order to achieve a higher accuracy for low Reynolds number flows. In this way, we also ensure that the Poisson equation wit…
Localized forms of the LBB condition and a posteriori estimates for incompressible media problems
2018
Abstract The inf–sup (or LBB) condition plays a crucial role in analysis of viscous flow problems and other problems related to incompressible media. In this paper, we deduce localized forms of this condition that contain a collection of local constants associated with subdomains instead of one global constant for the whole domain. Localized forms of the LBB inequality imply estimates of the distance to the set of divergence free fields. We use them and deduce fully computable bounds of the distance between approximate and exact solutions of boundary value problems arising in the theory of viscous incompressible fluids. The estimates are valid for approximations, which satisfy the incompres…
Inflow/outflow pressure boundary conditions for smoothed particle hydrodynamics simulations of incompressible flows
2017
Abstract Open Boundary treatment is a well-known issue in the Smoothed Particle Hydrodynamics (SPH) method, mainly when the truly Incompressible (ISPH) approach is employed. In the paper a novel method is proposed to set pressure boundary conditions in the computational domain inlets and outlets, without requiring the velocity profile assignment. The new technique allows to treat in the same way inflow and outflow sections, effectively dealing with the release of new particles at inlets and the deactivation of the ones leaving the domain through the outlets. Several 3D numerical tests, both in the laminar and turbulent regimes, are carried out to validate the proposed numerical scheme consi…
Two theorems of N. Wiener for solutions of quasilinear elliptic equations
1985
Relatively little is known about boundary behavior of solutions of quasilinear elliptic partial differential equations as compared to that of harmonic functions. In this paper two results, which in the harmonic case are due to N. Wiener, are generalized to a nonlinear situation. Suppose that G is a bounded domain in R n. We consider functions u: G--~R which are free extremals of the variational integral
Accessible parts of boundary for simply connected domains
2018
For a bounded simply connected domain $\Omega\subset\mathbb{R}^2$, any point $z\in\Omega$ and any $0<\alpha<1$, we give a lower bound for the $\alpha$-dimensional Hausdorff content of the set of points in the boundary of $\Omega$ which can be joined to $z$ by a John curve with a suitable John constant depending only on $\alpha$, in terms of the distance of $z$ to $\partial\Omega$. In fact this set in the boundary contains the intersection $\partial\Omega_z\cap\partial\Omega$ of the boundary of a John sub-domain $\Omega_z$ of $\Omega$, centered at $z$, with the boundary of $\Omega$. This may be understood as a quantitative version of a result of Makarov. This estimate is then applied to obta…