Alexander Makarenko

Virtual computational chemistry laboratory - design and description

Internet technology offers an excellent opportunity for the development of tools by the cooperative effort of various groups and institutions. We have developed a multi-platform software system, Virtual Computational Chemistry Laboratory, http://www.vcclab.org, allowing the computational chemist to perform a comprehensive series of molecular indices/properties calculations and data analysis. The implemented software is based on a three-tier architecture that is one of the standard technologies to provide client-server services on the Internet. The developed software includes several popular programs, including the indices generation program, DRAGON, a 3D structure generator, CORINA, a program to predict lipophilicity and aqueous solubility of chemicals, ALOGPS and others. All these programs are running at the host institutes located in five countries over Europe. In this article we review the main features and statistics of the developed system that can be used as a prototype for academic and industry models.

Geopolitical Relations in Post USSR Europe as a Subject of Mathematical Modelling and Control

Abstract In this essay an attempt is made to construct a mathematical model describing dynamics of geopolitical interrelations in post USSR Europe and thus to derive some comparative qualitative estimates and conclusions for decision making in politics, business, investment policy, etc. In this first attempt the model of the evolution of bipolar GPS in Europe is presented. The integrated characteristic of a countrys power is taken as the state variable. Description of the system dynamics is based on the principles of associated memory models. The matrix of inter state connections is constructed upon historical patterns and geographic factor. The comparative quantitative results are received on the computer model.

Some Two‐Steps Discrete‐Time Anticipatory Models With ‘Boiling’ Multivaluedness

This paper describes and investigates a class of models and the concept which can make a universal methodological background for difficult social, economic and public systems concerning different spatial and time scales and hierarchical levels. These are nonlinear models of difficult processes with foresight expectations. In the review some existing models with foresight expectations is presented, and the new nonlinear model with the behavior similar to models of neural network is proposed. This model has further differences from the existing one. At first the model is anticipatory, that is passing on two steps ahead, and secondly the nonlinearity in the equations has a piecewise‐linear character, and looks like the activation function of neurons. The condition for multivaludness had been found. Such multivaluedness is a special type of ‘boiling tank’ when the multiplicity had created at the restricted region of space. The suggested concept and principles allow the development of some practical applicatio...

Cellular Automata with Anticipation: Examples and Presumable Applications

One of the most prospective new methodologies for modelling is the so‐called cellular automata (CA) approach. According to this paradigm, the models are built from simple elements connected into regular structures with local interaction between neighbours. The patterns of connections usually have a simple geometry (lattices). As one of the classical examples of CA we mention the game ‘Life’ by J. Conway.This paper presents two examples of CA with anticipation property. These examples include a modification of the game ‘Life’ and a cellular model of crowd movement.

Towards cellular automata football models with mentality accounting

In this paper we deal with mathematical modeling of team sport games based on cellular automata (CA). We describe some developments of CA models of football. Presumable learning and optimization problems in team modeling based on CA are discussed. Some general problems are discussed which are related to the accounting of mentality of game participants.

Synchronization of Movement for a Large-Scale Crowd

Real world models of large-scale crowd movement lead to computationally intractable problems implied by various classes of non-linear stochastic differential equations. Recently, cellular automata (CA) have been successfully applied to model the dynamics of vehicular traffic, ants and pedestrians’ crowd movement and evacuation without taking into account mental properties. In this paper we study a large-scale crowd movement based on a CA approach and evaluated by the following three criteria: the minimization of evacuation time, maximization of instantaneous flow of pedestrians, and maximization of mentality-based synchronization of a crowd. Our computational experiments show that there exist interdependencies between the three criteria.

Cellular Automata, Agents with Mobility and GIS for Practical Problems

Some real applications of improved cellular automata models are considered. Considered improvement of models concerned the using real data applications from GIS and incorporating the concepts from other methodologies – especially neural networks and learning. We describe models which allow considering different processes in the case of Ukrainian capital Kyiv. Migration processes and voting processes have been considered. New ways of cellular automata development are discussed.

Different types of chaotic behavior for different space and time scales in complex systems

We analyze the hierarchies of levels in multiscale systems and related description parameters and models. Then as the illustrations we propose some new formulations of problems and solution interpretations. At first we discuss the different types of chaos and turbulence in the hierarchy of levels. Secondly we consider cellular automata models with internal structures of the cells and multivalued solutions. And thirdly we consider the society as multiscale system and its multiscale models. In such investigations we take into account as the memory as the anticipatory effects. For some of the examples above we describe the examples of numerical modeling of system behavior including some types of chaotic behavior and turbulence; micro & macro analogies etc. Further prospects and problems for investigations are described.

Sustainable Development and Risk Evaluation: Challenges and Possible New Methodologies

It is common today in environmental, political, economic, and biological studies to recognise the importance of sustainability and sustainable development (SD). It is also recognised that an essential part of SD is the evaluation of risks. But it should be stressed that the concept of SD has to date been descriptive without strict formalisation. There are many definitions of SD — in papers, memorandums, declarations, and programs (see for example [1, 2, 3]), including Agenda 21 after the Rio de Janeiro Summit in 1992 [4]. Since 1992 there have been many advances in developing SD concepts, but it have been many difficulties in formalisation and implementation of this concept at the global and regional scales.

Cellular Automata, Agents with Mobility and GIS for Socio-Environmental Problems

Some real applications of improved cellular automata models are considered. It is considered the improvement of models by using the real data from GIS and incorporating the concepts from other methodologies - especially from neural networks and learning. The urban planning is the natural field for cellular automata applications. So in proposed report we also describe the results of further development of some cellular type models to the urban planning. We describe one model which allows considering different processes in the case of Ukrainian capital - Kyiv. Also migration processes and voting processes have been considered. Following the analysis of received results some new ways of cellular automata development are discussed.