Prospects for further development of ToposPro
Building the knowledge base and expert system for the prediction of topological and geometrical properties of crystalline substances on the qualitative and semi-quantitative level. Prediction of the structure of the crystalline substances by its chemical composition.
Development of a hybrid computer method of the structure modeling and properties of materials using quantum mechanical program in conjunction with the topological analysis within the ToposPro program. Such methods will allow a heuristic search to carry out of materials with the desired properties (e. g., a preliminary search of potential objects for the quantum-mechanical simulation based on the data of framework topology).
In order to automate the calculation is assumed to integrate the ToposPro program with quantum-mechanical software packages (VASP, Wien2k, CRYSTAL, QuantumEspresso, Siesta).
Prediction based on structural dates of the following physicochemical properties of materials: ionic conductivity ferromagnetism, ionic and molecular selectivity, volatility.
Development of SupraMol expert system and search for regularities in the structure of supramolecular complexes.
Development of FastCon expert system and search for regularities in the structure of solid electrolytes and ion-exchangers and identify substances that have the required properties as molecular or ion sieves.
Search for regularities in the structure of nanoclusters and creation of information-analytical resource NanoChemistry.
Creation online help system with the information of physicochemical properties of crystalline TopInfo substances integrated with the structural databases. For these purposes, there is a possibility to use the information from existing electronic reference of materials. This integration of information will allow to search structures in the database with a user-defined combination of physicochemical properties or similar structures with the present compound.
There is a plan to implement the ToposPro complex into the educational process of the «Materials Science, «Supramolecular Chemistry», «Nanochemistry and Nanomaterials», «Crystalchemistry», «Solid State Chemistry» university courses.
Basic design principles of developing resources
The principle of objectivity: a computer analysis of the materials must be built on strong algorithms requiring minimal user participation. The main assertions of algorithms should have a clear physical meaning. Visual analysis of the structures should be only as an adjuvant.
The principle of completeness: testing of new approximations and models should be carried out on all accessible data of such structures. The model should comply with all such structures, otherwise, it should be improved or discarded. The model will be not considered if it can be verified only for single structures.