Predictive thermodynamic modeling of poorly specified mixtures and applications in conceptual fluid separation process design
In many chemical engineering processes, mixtures occur whose composition is not well-
known. Simulations of processes with such poorly specified mixtures are basically …
known. Simulations of processes with such poorly specified mixtures are basically …
Hybridizing physical and data-driven prediction methods for physicochemical properties
We present a generic way to hybridize physical and data-driven methods for predicting
physicochemical properties. The approach 'distills' the physical method's predictions into a …
physicochemical properties. The approach 'distills' the physical method's predictions into a …
Rational method for defining and quantifying pseudo-components based on NMR spectroscopy
Poorly specified mixtures, whose composition is unknown, are ubiquitous in chemical and
biochemical engineering. In the present work, we propose a rational method for defining and …
biochemical engineering. In the present work, we propose a rational method for defining and …
HybridGamma: A thermodynamically consistent framework for hybrid modelling of activity coefficients
Predicting molecular interactions is a crucial step for chemical process modeling. It requires
the full knowledge of the analyzed system, however, this is often impossible in complex real …
the full knowledge of the analyzed system, however, this is often impossible in complex real …
Automated methods for identification and quantification of structural groups from nuclear magnetic resonance spectra using support vector classification
Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for elucidating the
structure of unknown components and the composition of liquid mixtures. However, these …
structure of unknown components and the composition of liquid mixtures. However, these …
Automated nuclear magnetic resonance fingerprinting of mixtures
Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for qualitative and
quantitative analysis. However, for complex mixtures, determining the speciation from NMR …
quantitative analysis. However, for complex mixtures, determining the speciation from NMR …
Application of NEAT for the simulation of liquid–liquid extraction processes with poorly specified feeds
The conceptual design of fluid separation processes is particularly challenging if the
considered mixtures are poorly specified, since classical thermodynamic models cannot be …
considered mixtures are poorly specified, since classical thermodynamic models cannot be …
Estimating activity coefficients of target components in poorly specified mixtures with NMR spectroscopy and COSMO-RS
Poorly specified mixtures are common in process engineering, especially in bioprocess
engineering. The properties of such mixtures of unknown composition cannot be described …
engineering. The properties of such mixtures of unknown composition cannot be described …
Measurement and modeling of the solubility of α-lactose in water-ethanol electrolyte solutions at 298.15 K
The present work reports experimental data of the solubility of α-lactose in solutions of water-
ethanol-NaCl and water-ethanol-CaCl 2 at 298.15 K. For low ethanol contents, the salts …
ethanol-NaCl and water-ethanol-CaCl 2 at 298.15 K. For low ethanol contents, the salts …
Application of NEAT for determining the composition dependence of activity coefficients in poorly specified mixtures
Poorly specified mixtures, of which the composition is only partially known, are important in
many fields. In a recent work of our group, the method NEAT for estimating activity …
many fields. In a recent work of our group, the method NEAT for estimating activity …