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Use of empirical force fields to describe structures of hybrid organic-inorganic materials. Prediction of their
properties based on a combination of modelling and experimental data (XRD, TEM, chemical analysis,
thermogravimetry and IR spectroscopy). Applications for molecules, polymers, solutions of crystals and
supramolecular materials. Applications for description of solid phase processes - intercalations, sorption,
interface of the phases and surfaces. Studying structures of polymeric networks and liquid crystals. Study of
molecule conformations and relation to biological activity.
Last update: Procházka Marek, prof. RNDr., Ph.D. (29.01.2019)
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Lectures give information about knowledge in the design of new materials with desirable properties by molecular simulation methods. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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The gain of the credit is a prerequisite for the examination.
The credit is bound to the credit computational task, it is assumed that there will be correction deadlines for the credit test and the exam. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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P. Comba, T.W. Hambley: Molecular Modeling of Inorganic Compouds, VCH, 1995, Weinheim.
C.R.A. Catlow, A.M. Stoneham and Sir J. M. Thomas eds.: New methods for modelling processes within solids and at their surfaces, Oxford science publications, 1993, Cambridge
Vassilios Galiatsatos ed.: Molecular simulation methods for predicting polymer properties, Wiley, 2005, New Jersey.
K.I.Ramachadran, G. Deepa, K. Namboori: Computational Chemistry and Molecular Modeling, Springer-Verlag, 2008, Berlin Heidelberg.
C.V. Ciobanu, C.-Z. Wang, K.M. Ho: Atomic Structure Prediction of Nanostructures, Clusters and Surfaces, Wiley-VCH, 2013, Singapore. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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Lecture (2 hours) and practical seminar (1 hour). Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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The exam consists of written preparation and oral part. Written preparation precedes the oral part. The student receives three questions, each question is evaluated by a mark, and the resulting mark is the average mark of the marks on the individual questions. If one of the questions is rated as unsatisfactory it means failure to complete the test. Failure to pass the exam means that three questions will be asked again at the next term of exam.
Requirements at the oral part of the exam correspond to the syllabus of the subject in the scope that was presented at the lecture.
It is probable that a significant part of exams or credits can take place in a distance form. It depends on the development of the current situation and you will be informed about any changes in time. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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The role of molecular simulations to understand structure relationships and substance properties. Areas of practical use of molecular simulations in physics, chemistry and material research. Visualization of crystal structures using the Materials Studio software, examples of structure relationships and properties on selected examples. Demonstration of the structure-type relationship, their symmetry and the shape of the diffractograms. Molecular Mechanics: Describing energy of molecular systems and crystals using empirical force fields. Binding energy in harmonic and anharmonic approximation. Angle couplings, deformation of coupling angles, torsion members. Non-bond interactions, van der Waals - vdW potential types, hydrogen bonding, electrostatic interactions, charge calculation methods. Modeling strategies: modeling and parameterization of models, compiling the expression for energy - finding a suitable approximation. Basic types of force fields for molecular simulations. Selection of force fields. Optimization strategy based on experimental data. The key role of experimental data in modeling and verification of modeling results. Rtg. diffraction, chemical analysis, TEM, thermogravimetry and vibrational spectroscopy as complementary methods of complex structural analysis for the interpretation of molecular-mechanical simulations. Practical examples of molecular-mechanical simulations in studying structures and bonds. Possibilities of using molecular dynamics for the study of dynamic processes in materials - sorption, diffusion, phase transitions. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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