Alexandr Zubov

Closed-Loop Multitarget Optimization for Discovery of New Emulsion Polymerization Recipes

Self-optimization of chemical reactions enables faster optimization of reaction conditions or discovery of molecules with required target properties. The technology of self-optimization has been expanded to discovery of new process recipes for manufacture of complex functional products. A new machine-learning algorithm, specifically designed for multiobjective target optimization with an explicit aim to minimize the number of “expensive” experiments, guides the discovery process. This “black-box” approach assumes no a priori knowledge of chemical system and hence particularly suited to rapid development of processes to manufacture specialist low-volume, high-value products. The approach was demonstrated in discovery of process recipes for a semibatch emulsion copolymerization, targeting a specific particle size and full conversion.

Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes

Abstract This study presents methods for prediction of thermodynamic properties required in development of models for drug skin permeation processes, such as drug solubilities and partition coefficients. For evaluation of these properties, ab initio models such as COSMO-SAC can assist in providing a thermodynamically consistent framework. Recently, a model based on fluctuation theory (FST) of solutions for solid- and liquid-liquid equilibria data correlation has been developed. With a well-established methodology for generating reliable initial parameters used in parameter estimation, this model provides a simple framework for correlation and evaluation of existing data.

Methodology for Plantwide Design and Optimization of Wastewater Treatment Plants

Abstract Design of Wastewater Treatment Plants (WWTPs) is a complex engineering task which requires integration of knowledge and experience from environmental biotechnology, process engineering, process synthesis and design as well as mathematical programming. A methodology has been formulated and applied for the systematic analysis and development of plantwide design of WWTPs using mathematical optimization and statistical methods such as sensitivity and uncertainty analyses.