Prediction of inorganic crystal framework structures Part 2:y Using a genetic algorithm and a direct approach to exclusion zones
نویسنده
چکیده
A genetic algorithm has been used to generate crystal framework structures, including that of sodalite and chabazite, from the knowledge of only the unit cell dimensions, constituent elements and by defining exclusion zones–regions within the unit cell where the constituent elements are forbidden, as opposed to being discouraged. We present details of a direct approach to restricting the possible location of the constituent ions and compare its success rate, of generating the target framework, with an indirect approach reported in Part 1.
منابع مشابه
The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach.
We have developed a new technique, which is complementary to other procedures, that will have wide applicability for generating new feasible framework structures with defined microporous architectures from the knowledge of only the unit cell dimensions, constituent elements and by defining forbidden regions within the unit cell.
متن کاملA Novel QSAR Model for the Evaluation and Prediction of (E)-N’-Benzylideneisonicotinohydrazide Derivatives as the Potent Anti-mycobacterium Tuberculosis Antibodies Using Genetic Function Approach
Abstract A dataset of (E)-N’-benzylideneisonicotinohydrazide derivatives as a potent anti-mycobacterium tuberculosis has been investigated utilizing Quantitative Structure-Activity Relationship (QSAR) techniques. Genetic Function Algorithm (GFA) and Multiple Linear Regression Analysis (MLRA) were used to select the descriptors and to generate the correlation QSAR models that relate the Mi...
متن کاملSTRUCTURAL SYSTEM RELIABILITY-BASED OPTIMIZATION OF TRUSS STRUCTURES USING GENETIC ALGORITHM
Structural reliability theory allows structural engineers to take the random nature of structural parameters into account in the analysis and design of structures. The aim of this research is to develop a logical framework for system reliability analysis of truss structures and simultaneous size and geometry optimization of truss structures subjected to structural system reliability constraint....
متن کاملA new stochastic 3D seismic inversion using direct sequential simulation and co-simulation in a genetic algorithm framework
Stochastic seismic inversion is a family of inversion algorithms in which the inverse solution was carried out using geostatistical simulation. In this work, a new 3D stochastic seismic inversion was developed in the MATLAB programming software. The proposed inversion algorithm is an iterative procedure that uses the principle of cross-over genetic algorithms as the global optimization techniqu...
متن کاملQuantitative Modeling for Prediction of Critical Temperature of Refrigerant Compounds
The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using a genetic algorithm (GA) was used in the QSPR model development...
متن کامل