Recent advances in theoretical development of thermal atomic layer deposition: a review

M Shahmohammadi, R Mukherjee, C Sukotjo… - Nanomaterials, 2022 - mdpi.com
Atomic layer deposition (ALD) is a vapor-phase deposition technique that has attracted
increasing attention from both experimentalists and theoreticians in the last few decades …

[HTML][HTML] Derivative-free optimization for chemical product design

Y Sun, NV Sahinidis, A Sundaram… - Current Opinion in …, 2020 - Elsevier
This paper motivates and guides the use of derivative-free optimization methods to solve
chemical product design problems. The proposed methodology incorporates derivative-free …

[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 …

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 …

Radionuclide removal by apatite

MJ Rigali, PV Brady, RC Moore - American Mineralogist, 2016 - degruyter.com
A growing body of research supports widespread future reliance on apatite for radioactive
waste cleanup. Apatite is a multi-functional radionuclide sorbent that lowers dissolved …

A COSMO-based approach to computer-aided mixture design

ND Austin, NV Sahinidis, DW Trahan - Chemical Engineering Science, 2017 - Elsevier
In this work, we adapt the COSMO-RS and-SAC methods to solve computer-aided mixture
design (CAMxD) problems. Popular methods in CAMxD require the use of binary interaction …

Computational chemistry and green chemistry: Familiarizing chemistry students with the modes and benefits of promising synergies

L Mammino - Sustainable Chemistry and Pharmacy, 2022 - Elsevier
Because of its nature as the science of substances, chemistry is bound to play major roles in
the pursuit of sustainable development. Green chemistry outlines the framework of this role …

Oleic acid-coated magnetic particles for removal of oil from produced water

B Kirkebæk, G Simoni, I Lankveld, M Poulsen… - Journal of Petroleum …, 2022 - Elsevier
Efficient removal of residual oil from produced water (PW) is a challenging but crucial task to
meet the increasingly stringent environmental regulations. The current study presents lab …

Optimal design of novel precursor materials for the atomic layer deposition using computer-aided molecular design

M Shahmohammadi, R Mukherjee, CG Takoudis… - Chemical Engineering …, 2021 - Elsevier
Nanomaterials and nanostructures with multi-functional properties found widespread
applications such as electronics, optics, and coatings that can be fabricated using Atomic …

Sustainable management of hypersaline brine waste: Zero liquid discharge via Joule-heating at supercritical condition

CM Able, DD Ogden, JP Trembly - Desalination, 2018 - Elsevier
Supercritical water desalination is an increasingly attractive alternative treatment
methodology for hypersaline brine (produced water) waste streams generated by oil/gas …