[HTML][HTML] Working fluid and system optimisation of organic Rankine cycles via computer-aided molecular design: A review

CN Markides, A Bardow, M De Paepe… - Progress in Energy and …, 2025 - Elsevier
Organic Rankine cycle (ORC) systems are a class of distributed power-generation systems
that are suitable for the efficient conversion of low-to-medium temperature thermal energy to …

Towards optimal mixtures of working fluids: Integrated design of processes and mixtures for Organic Rankine Cycles

J Schilling, M Entrup, M Hopp, J Gross… - … and Sustainable Energy …, 2021 - Elsevier
Abstract Organic Rankine Cycles transform low-temperature heat from sustainable sources
into electrical power. Exploiting the full potential of a low-temperature heat source requires …

Multi-objective thermo-economic optimization of organic Rankine cycle (ORC) power systems in waste-heat recovery applications using computer-aided molecular …

LMT van Kleef, OA Oyewunmi, CN Markides - Applied Energy, 2019 - Elsevier
In this paper, we develop a framework for designing optimal organic Rankine cycle (ORC)
power systems that simultaneously considers both thermodynamic and economic objectives …

[HTML][HTML] Computer-aided working-fluid design, thermodynamic optimisation and thermoeconomic assessment of ORC systems for waste-heat recovery

MT White, OA Oyewunmi, MA Chatzopoulou… - Energy, 2018 - Elsevier
The wider adoption of organic Rankine cycle (ORC) technology for power generation or
cogeneration from renewable or recovered waste-heat in many applications can be …

[HTML][HTML] Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

F Bosia, P Zheng, A Vaucher, T Weymuth… - The Journal of …, 2023 - pubs.aip.org
Semi-empirical quantum chemical approaches are known to compromise accuracy for the
feasibility of calculations on huge molecules. However, the need for ultrafast calculations in …

[HTML][HTML] Industrial waste-heat recovery through integrated computer-aided working-fluid and ORC system optimisation using SAFT-γ Mie

MT White, OA Oyewunmi, AJ Haslam… - Energy Conversion and …, 2017 - Elsevier
A mixed-integer non-linear programming optimisation framework is formulated and
developed that combines a molecular-based, group-contribution equation of state, SAFT-γ …

[PDF][PDF] Computer aided molecular design: fundamentals, methods and applications

AI Papadopoulos11, I Tsivintzelis, P Linke… - Chem., Mol. Sci. and …, 2018 - researchgate.net
Nomenclature dt0015 A Helmholtz free energy dt0020 Ak Matrix of number of occurrences of
molecular groups in molecule k dt0025 ACO Ant colony optimization dt0030 ADI Absorption …

Computer-aided molecular design of CO2-based mixture working fluid harvesting engine waste heat

J Wang, H Tian, R Sun, X Wang, L Li, X Zhang… - Applied Thermal …, 2023 - Elsevier
The CO 2 transcritical power cycle is an important method for recovering waste heat. The
cycle performance can be further improved by using CO 2-based mixtures instead of pure …

From molecules to dollars: integrating molecular design into thermo-economic process design using consistent thermodynamic modeling

J Schilling, D Tillmanns, M Lampe, M Hopp… - … Systems Design & …, 2017 - pubs.rsc.org
The right molecules are often the key to overall process performance and economics of
many energy and chemical conversion processes, such as, eg, solvents for CO2 capture or …

Patel-Teja cubic equation of state–A review of modifications and applications till 2022

PNP Ghoderao, M Narayan, VH Dalvi, HS Byun - Fluid Phase Equilibria, 2023 - Elsevier
Abstract The Patel-Teja equation of state (PT EOS) is extensively researched, modified, and
applied three-parameter cubic equation of state for the prediction of volumetric and …