An efficient method for the coordinate transformation problem of massively three-dimensional networks
نویسندگان
چکیده
A new and efficient algorithm is presented for the coordinate transformation problem of massively three-dimensional networks formed, e.g., by the atoms of crystal fragments or molecular clusters. The new algorithm is based on a divide-and-conquer technique to perform iterative coordinate transformation, applicable even for three-dimensional networks, with linear scaling memory and near linear scaling CPU time requirements. The new algorithm proved to be very fast in the coordinate transformation problems and geometry optimization of diamond fragments, water clusters, globular proteins, and proteins in solvent. © 2001 American Institute of Physics. @DOI: 10.1063/1.1370534#
منابع مشابه
Thermal Development for Ducts of Arbitrary Cross Sections by Boundary-Fitted Coordinate Transformation Method
The non-orthogonal boundary-fitted coordinate transformation method is applied to the solution of steady three-dimensional momentum and energy equations in laminar flow to obtain temperature field and Nusselt numbers in the thermal entry region of straight ducts of different cross sectional geometries. The conservation equations originally written in Cartesian coordinates are parabolized in the...
متن کاملSimulation of Styrene Polymerization in Arbitrary Cross-Sectional Duct Reactors by Boundary-Fitted Coordinate Transformation Method
The non-orthogonal boundary-fitted coordinate transformation method is applied to the solution of steady three-dimensional conservation equations of mass, momentum, energy and speciescontinuity to obtain the laminar velocity, temperature and concentration fields for simulation of polymerization of styrene in arbitrary cross-sectional duct reactors. Variable physical properties (except for speci...
متن کاملThree-dimensional Magneto-thermo-elastic Analysis of Functionally Graded Truncated Conical Shells
This work deals with the three-dimensional magneto-thermo-elastic problem of a functionally graded truncated conical shell under non-uniform internal pressure and subjected to magnetic and thermal fields. The material properties are assumed to obey the power law form that depends on the thickness coordinate of the shell. The formulation of the problem begins with the derivation of fundamental r...
متن کاملNon-Fourier heat conduction equation in a sphere; comparison of variational method and inverse Laplace transformation with exact solution
Small scale thermal devices, such as micro heater, have led researchers to consider more accurate models of heat in thermal systems. Moreover, biological applications of heat transfer such as simulation of temperature field in laser surgery is another pathway which urges us to re-examine thermal systems with modern ones. Non-Fourier heat transfer overcomes some shortcomings of Fourier heat tran...
متن کاملToward an energy efficient PKC-based key management system for wireless sensor networks
Due to wireless nature and hostile environment, providing of security is a critical and vital task in wireless sensor networks (WSNs). It is known that key management is an integral part of a secure network. Unfortunately, in most of the previous methods, security is compromised in favor of reducing energy consumption. Consequently, they lack perfect resilience and are not fit for applications ...
متن کامل