WorldCat Identities

Scheffczyk, Jan David

Works: 4 works in 7 publications in 2 languages and 29 library holdings
Roles: Author
Publication Timeline
Most widely held works by Jan David Scheffczyk
Integrated computer-aided design of molecules and processes using COSMO-RS by Jan David Scheffczyk( )

3 editions published in 2018 in English and held by 22 WorldCat member libraries worldwide

COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS by Jan David Scheffczyk( )

2 editions published between 2016 and 2017 in English and held by 3 WorldCat member libraries worldwide

Abstract: Molecular design approaches typically rely on simplified thermodynamic property prediction models to be computationally tractable. In addition, the simplified prediction methods have to be trained on initial experiments which usually defines and limits the molecular design space. In contrast, quantum mechanics can accurately predict properties independent of experimental data, but a direct integration into molecular design approaches is computationally challenging. In this work, we therefore aim at integrating quantum mechanical information into computer-aided molecular design (CAMD) while still allowing for efficient computations. For this purpose, COSMO-CAMD is presented as framework for molecular design based on COSMO-RS. Optimization-based molecule design is achieved with the genetic algorithm LEA3D, which creates 3D molecular structure information as input for COSMO-RS. A hierarchical approach is developed employing two accuracy levels for quantum mechanics. Thereby, COSMO-CAMD allows for the computationally efficient design of novel molecules even for problems involving molecules with complex molecular interaction such as fructose. In two case studies the COSMO-CAMD framework is shown to successfully design novel promising solvents in liquid-liquid extraction of phenol and hydroxymethylfurfural from water. Abstract : Highlights: Quantum mechanics as basis for computer-aided molecular design. New molecules designed by a genetic algorithm. COSMO-RS for property prediction. Novel solvents designed for liquid-liquid extraction of phenol and HMF
Massive, Automated Solvent Screening for Minimum Energy Demand in Hybrid Extraction-Distillation using COSMO-RS by Jan David Scheffczyk( )

1 edition published in 2016 in English and held by 2 WorldCat member libraries worldwide

Vom Molekül zum Euro Mit dem thermodynamischen Fahrstuhl zu maßgeschneiderten Prozessen by André Bardow( )

1 edition published in 2018 in German and held by 2 WorldCat member libraries worldwide

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Alternative Names
Scheffczyk, J.