Accurate, yet simple and efficient, formulae are presented for calculation of the electrostatic potential (ESP), electric field (EF) and electric field gradient (EFG) from the aspherical Hansen-Coppens pseudoatom model of electron density [Hansen & Coppens (1978). Acta Cryst. A34, 909-921]. They are based on the expansion of |r' - r|(-1) in spherical harmonics and the incomplete gamma function ...

The application of a coupled ®nite element± element-free Galerkin (EFG) method to problems in threedimensional fracture is presented. The EFG method is based on moving least square (MLS) approximations and uses only a set of nodal points and a CAD-like description of the body to formulate the discrete model. The EFG method is coupled with the ®nite element method which allows for the use of the...

The EFG-tensor at the position of the Fe-atom of CO-liganded sperm whale myoglobin has been investigated by nuclear gamma-resonance absorption experiments on single crystals. In addition the temperature dependence of the quadrupole splitting of the 14.4 keV level of the iron nucleus was measured. An unambiguous solution for the magnitude and the orientation of the field gradient tensor could on...

Chloride-induced corrosion is a key factor in the premature corrosion of concrete structures exposed to a marine environment. Fick's second law of diffusion is the dominant equation to model diffusion of chloride ions. This equation is traditionally solved by Finite Element Method (FEM) and Finite Difference Method (FDM). Although these methods are robust and efficient, they may face some numer...

BACKGROUND Elongation factor G (EFG) is a core translational protein that catalyzes the elongation and recycling phases of translation. A more complex picture of EFG's evolution and function than previously accepted is emerging from analyzes of heterogeneous EFG family members. Whereas the gene duplication is postulated to be a prominent factor creating functional novelty, the striking divergen...

With the recent improvements in adaptive procedure, adaptive mesh-free method has become an important tool to solve the 3D forging and extrusion problems that usually involve large topology change with severe local deformation. In this paper, the implicit version of 3D adaptive EFG method with emphases on the state variable transfer between successive discretizations is presented, and several p...

A finite strain element (FE)-based approach to element-free Galerkin (EFG) discretization is introduced, based on a number of simplifications and specialized techniques in the context Lagrangian kernel. In terms discretization, quadratic polynomial basis used, support determined from pre-assigned nodes for each quadrature point points coincide with centroids tetrahedra. Diffuse derivatives are ...

We propose a shape optimization method over a fixed grid. Nodes at the intersection with the fixed grid lines track the domain’s boundary. These “floating” boundary nodes are the only ones that can move/appear/disappear in the optimization process. The element-free Galerkin (EFG) method, used for the analysis problem, provides a simple way to create these nodes. The fixed grid (FG) defines inte...