Challenges and opportunities in carbon capture, utilization and storage: A process systems engineering perspective
Carbon capture, utilization, and storage (CCUS) is a promising pathway to decarbonize
fossil-based power and industrial sectors and is a bridging technology for a sustainable …
fossil-based power and industrial sectors and is a bridging technology for a sustainable …
Disaster-resilient design of manufacturing facilities through process integration: principal strategies, perspectives, and research challenges
Extreme events cause significant damage and disruption to the manufacturing sector,
associated supply chains, and adjacent communities. These disastrous shocks may include …
associated supply chains, and adjacent communities. These disastrous shocks may include …
A hierarchical method to integrated solvent and process design of physical CO2 absorption using the SAFT‐γ Mie approach
Molecular‐level decisions are increasingly recognized as an integral part of process design.
Finding the optimal process performance requires the integrated optimization of process and …
Finding the optimal process performance requires the integrated optimization of process and …
Optimal solvent design for extractive distillation processes: a multiobjective optimization-based hierarchical framework
Extractive distillation is a widely accepted and commercialized process for separating
azeotropic mixtures compared to conventional distillation. The search for high-performing …
azeotropic mixtures compared to conventional distillation. The search for high-performing …
Chemical structure-related drug-like criteria of global approved drugs
F Mao, W Ni, X Xu, H Wang, J Wang, M Ji, J Li - Molecules, 2016 - mdpi.com
The chemical structure of a drug determines its physicochemical properties, further
determines its ADME/Tox properties, and ultimately affects its pharmacological activity …
determines its ADME/Tox properties, and ultimately affects its pharmacological activity …
Integrated solvent and process design exemplified for a Diels–Alder reaction
A new kind of solvent descriptor obtained from quantum chemical calculations is introduced.
Group contributions to each solvent descriptor are regressed for 71 UNIFAC groups. A …
Group contributions to each solvent descriptor are regressed for 71 UNIFAC groups. A …
3-Chloro-3-methyl-2, 6-diarylpiperidin-4-ones as anti-cancer agents: synthesis, biological evaluation, molecular docking, and in silico ADMET prediction
Piperidine pharmacophore-containing compounds have demonstrated therapeutic efficacy
against a range of diseases and are now being investigated in cancer. A series of 3-chloro-3 …
against a range of diseases and are now being investigated in cancer. A series of 3-chloro-3 …
[PDF][PDF] Computer aided molecular design: fundamentals, methods and applications
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 …
molecular groups in molecule k dt0025 ACO Ant colony optimization dt0030 ADI Absorption …
Advanced fuels from ethanol–a superstructure optimization approach
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 …
into advanced biofuels to replace gasoline, jet fuel or diesel. The framework integrates …
Optimization‐based framework for computer‐aided molecular design
A new framework to automate, augment, and accelerate steps in computer‐aided molecular
design is presented. The problem is tackled in three stages:(1) composition design,(2) …
design is presented. The problem is tackled in three stages:(1) composition design,(2) …