George Jackson
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View article: Quality by digital design in action: a workflow for crystallisation and isolation
Quality by digital design in action: a workflow for crystallisation and isolation Open
This paper exemplifies a Quality by Digital Design (QbDD) workflow for the crystallisation and isolation of active pharmaceutical ingredients (APIs). QbDD uses a digital first approach to improve manufacturability and sustainability whilst…
View article: Optimizing the Selection of Solvents for the Dissolution and Precipitation of Polyethylene
Optimizing the Selection of Solvents for the Dissolution and Precipitation of Polyethylene Open
Plastic recycling is prevalently mechanical, which is inefficient at removing contaminants and produces low-grade materials. Solvent-based polymer dissolution and precipitation is emerging as a low-energy alternative to mechanical recyclin…
View article: Utilizing ML Surrogates in CAPD: Case Study of an Amine-based Carbon-Capture Process
Utilizing ML Surrogates in CAPD: Case Study of an Amine-based Carbon-Capture Process Open
Anthropogenic carbon-dioxide emissions, exceeding 51 billion tons annually, are a major driver of global climate impacts. Aqueous amine scrubbing offers an effective carbon-capture solution, but the energy-intensive thermal regeneration st…
View article: Extending the SAFT- <i>γ</i> Mie group-contribution approach to model cyclic ketones: application to monoterpenoids
Extending the SAFT- <i>γ</i> Mie group-contribution approach to model cyclic ketones: application to monoterpenoids Open
View article: Modelling the solubility of CO2 in rubbery and glassy amorphous PS and PMMA with the SAFT-γ Mie group-contribution EoS and the NET-GP approach
Modelling the solubility of CO2 in rubbery and glassy amorphous PS and PMMA with the SAFT-γ Mie group-contribution EoS and the NET-GP approach Open
View article: Giovanni Ciccotti: a Renaissance physicist
Giovanni Ciccotti: a Renaissance physicist Open
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View article: Pressure evolution and gas solubility of Li-ion battery electrolytes during thermal abuse conditions
Pressure evolution and gas solubility of Li-ion battery electrolytes during thermal abuse conditions Open
View article: Application of the SAFT-γ Mie Equation of State for Reservoir-Fluid Modeling in the Petroleum Industry
Application of the SAFT-γ Mie Equation of State for Reservoir-Fluid Modeling in the Petroleum Industry Open
View article: Phase stability criteria and fluid-phase equilibria in strong-electrolyte systems
Phase stability criteria and fluid-phase equilibria in strong-electrolyte systems Open
View article: Predicting the Solubility of Amino Acids and Peptides with the SAFT-γ Mie Approach: Neutral and Charged Models
Predicting the Solubility of Amino Acids and Peptides with the SAFT-γ Mie Approach: Neutral and Charged Models Open
Modeling approaches that can be used to predict accurately the solubility of amino acids and peptides are of interest for the design of new pharmaceutical processes and in the development of new peptide-based therapeutics. We investigate t…
View article: A deterministic optimization algorithm for nonconvex and combinatorial bi-objective programming
A deterministic optimization algorithm for nonconvex and combinatorial bi-objective programming Open
any practical multiobjective optimization (MOO) problems include discrete decision variables and/or nonlinear model equations and exhibit disconnected or smooth but nonconvex Pareto surfaces. Scalarization methods, such as the weighted-sum…
View article: Statistical physics in Mexico
Statistical physics in Mexico Open
View article: Modeling the thermodynamic properties of cyclic alcohols with the SAFT- <i>γ</i> Mie approach: application to cyclohexanol and menthol systems
Modeling the thermodynamic properties of cyclic alcohols with the SAFT- <i>γ</i> Mie approach: application to cyclohexanol and menthol systems Open
View article: Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT
Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT Open
A free-energy functional is presented to explicitly take into account pair correlations between molecules in inhomogeneous fluids. The framework of classical density functional theory (DFT) is used to describe the variation in the density …
View article: Unmasking quantum effects in the surface thermodynamics of fluid nanodrops
Unmasking quantum effects in the surface thermodynamics of fluid nanodrops Open
The focus of our study is an in-depth investigation of the quantum effects associated with the surface tension and other thermodynamic properties of nanoscopic liquid drops. The behavior of drops of quantum Lennard-Jones fluids is investig…
View article: Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models
Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models Open
The thermodynamics and transport properties of polymeric materials are essential for the design of reactors and for the development of polymer deconstruction processes. Existing property prediction tools such as correlations based on entro…
View article: Scaling-up Of A Highly Modular Rotating Packed Bed Plant With An Efficient Solvent For Capture Cost Reduction: An Overview of the HiRECORD Project
Scaling-up Of A Highly Modular Rotating Packed Bed Plant With An Efficient Solvent For Capture Cost Reduction: An Overview of the HiRECORD Project Open
View article: Understanding Pressure Evolution During the Thermal Abuse of Li-Ion Batteries
Understanding Pressure Evolution During the Thermal Abuse of Li-Ion Batteries Open
View article: Understanding Pressure Evolution During the Thermal Abuse of Li-Ion Batteries
Understanding Pressure Evolution During the Thermal Abuse of Li-Ion Batteries Open
View article: Announcement of the winner of the Longuet-Higgins Early Career Researcher Prize 2022
Announcement of the winner of the Longuet-Higgins Early Career Researcher Prize 2022 Open
In molecular ro-vibrational calculations, it is desirable to build a symmetry-adapted basis set where both the rotational and vibrational functions are each separately symmetrised. Enabling rotational symmetrisation requires the use of bod…
View article: Modeling Sorption of Hydrocarbons in Polyethylene with the SAFT-γ Mie Approach Combined with a Statistical-Mechanical Model to Describe Semicrystalline Polymers
Modeling Sorption of Hydrocarbons in Polyethylene with the SAFT-γ Mie Approach Combined with a Statistical-Mechanical Model to Describe Semicrystalline Polymers Open
A recently developed statistical-mechanical model is applied systematically to estimate the fraction of tie-molecules (polymer chains linking different crystals directly or via entanglements) in semicrystalline polyethylene (PE) samples. T…
View article: A predictive model for the techno-economic assessment of CO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si39.svg" display="inline" id="d1e2601"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> chemisorption processes applicable to a large number of amine solvents
A predictive model for the techno-economic assessment of CO chemisorption processes applicable to a large number of amine solvents Open
With the growing need to reduce carbon dioxide (CO2) emissions, there have been substantial efforts to identify new solvents that can improve the overall performance of chemical-absorption CO2 capture processes. Given the large number of p…
View article: Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach
Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach Open
The prediction of the thermodynamic properties of lactones is an important challenge in the flavor, fragrance, and pharmaceutical industries. Here, we develop a predictive model of the phase behavior of binary mixtures of lactones with hyd…
View article: Thermodynamics 2022 conference, University of Bath, Bath, UK, 7–9 September 2022
Thermodynamics 2022 conference, University of Bath, Bath, UK, 7–9 September 2022 Open
View article: Modelling the thermodynamic properties of the mixture of water and polyethylene glycol (PEG) with the SAFT-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si234.svg" display="inline" id="d1e1910"><mml:mi>γ</mml:mi></mml:math> Mie group-contribution approach
Modelling the thermodynamic properties of the mixture of water and polyethylene glycol (PEG) with the SAFT- Mie group-contribution approach Open
The SAFT-γ Mie group-contribution (GC) equation of state (EoS) is employed to describe the thermodynamic properties of aqueous mixtures of polyethylene glycol (PEG), a polyether of great industrial and scientific interest. This prototypica…
View article: Modeling the thermodynamic properties of saturated lactones in non-ideal mixtures with the SAFT-γ Mie approach. JCED 2023
Modeling the thermodynamic properties of saturated lactones in non-ideal mixtures with the SAFT-γ Mie approach. JCED 2023 Open
All computational data in the publication.
View article: Modeling the thermodynamic properties of saturated lactones in non-ideal mixtures with the SAFT-γ Mie approach. JCED 2023
Modeling the thermodynamic properties of saturated lactones in non-ideal mixtures with the SAFT-γ Mie approach. JCED 2023 Open
All computational data in the publication.
View article: Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol
Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol Open
Formulae display:?Mathematical formulae have been encoded as MathML and are displayed in this HTML version using MathJax in order to improve their display. Uncheck the box to turn MathJax off. This feature requires Javascript. Click on a f…
View article: Calculated data from Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol. MolPhys 2023
Calculated data from Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol. MolPhys 2023 Open
Calculated data in the figures of the publication.
View article: Calculated data from Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol. MolPhys 2023
Calculated data from Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol. MolPhys 2023 Open
Calculated data in the figures of the publication.