Chemical data intelligence for sustainable chemistry

JM Weber, Z Guo, C Zhang… - Chemical Society …, 2021 - pubs.rsc.org
This study highlights new opportunities for optimal reaction route selection from large
chemical databases brought about by the rapid digitalisation of chemical data. The chemical …

Process systems engineering issues and applications towards reducing carbon dioxide emissions through conversion technologies

K Roh, R Frauzem, R Gani, JH Lee - Chemical Engineering Research and …, 2016 - Elsevier
This paper reviews issues and applications for design of sustainable carbon dioxide
conversion processes, specifically through chemical conversion, and the integration of the …

A systems level analysis of ethanol upgrading strategies to middle distillates

JM Restrepo-Flórez, J Ryu, D Witkowski… - Energy & …, 2022 - pubs.rsc.org
We systematically study the upgrading of ethanol toward middle distillates with desired
properties. To survey the large design space, we introduce a novel superstructure-based …

An algorithmic framework for synthetic cost-aware decision making in molecular design

JC Fromer, CW Coley - Nature Computational Science, 2024 - nature.com
Small molecules exhibiting desirable property profiles are often discovered through an
iterative process of designing, synthesizing and testing sets of molecules. The selection of …

Model-based design of tailor-made biofuels

M Dahmen, W Marquardt - Energy & Fuels, 2016 - ACS Publications
Oxygenates derived through the selective catalytic refunctionalization of carbohydrates of
lignocellulosic biomass can be tailored to exhibit desired physicochemical fuel properties …

Advanced fuels from ethanol–a superstructure optimization approach

JM Restrepo-Flórez, CT Maravelias - Energy & Environmental Science, 2021 - pubs.rsc.org
We develop a superstructure framework for the design of biorefineries for ethanol upgrading
into advanced biofuels to replace gasoline, jet fuel or diesel. The framework integrates …

Process synthesis of biorefineries: optimization of biomass conversion to fuels and chemicals

A Kelloway, P Daoutidis - Industrial & Engineering Chemistry …, 2014 - ACS Publications
Biorefineries are facilities for the production of fuels and chemicals from biomass, which can
tackle the increasing emissions of carbon dioxide. In this paper, we formulate a systematic …

Process systems engineering perspective on the design of materials and molecules

CS Adjiman, NV Sahinidis, DG Vlachos… - Industrial & …, 2021 - ACS Publications
This paper aims to provide an overview of the current state of the art in molecule and
material design and a perspective on open questions. First, we discuss the interplay …

Model-based formulation of biofuel blends by simultaneous product and pathway design

M Dahmen, W Marquardt - Energy & Fuels, 2017 - ACS Publications
Oxygenated species obtained from the selective chemo-catalytic refunctionalization of
lignocellulosic materials and rationally formulated mixtures thereof can be tailored to the …

Optimal applications and combinations of renewable fuel production from biomass and electricity

A König, K Ulonska, A Mitsos, J Viell - Energy & fuels, 2019 - ACS Publications
As renewable electricity sources emerge, the conversion of electricity and CO2 to carbon-
based fuels (e-fuels) arises as a complementary or competing option to biofuels. This work …