A5019403997- Hydrocarbon exploration and reservoir analysis
- Clay minerals and soil interactions
- Zeolite Catalysis and Synthesis
- Soil and Unsaturated Flow
- Origins and Evolution of Life
- NMR spectroscopy and applications
- Enhanced Oil Recovery Techniques
- Hydraulic Fracturing and Reservoir Analysis
- Adsorption and biosorption for pollutant removal
- Layered Double Hydroxides Synthesis and Applications
- Petroleum Processing and Analysis
- Mesoporous Materials and Catalysis
- Atmospheric and Environmental Gas Dynamics
- Paleontology and Stratigraphy of Fossils
- Iron oxide chemistry and applications
- Solid-state spectroscopy and crystallography
- Theoretical and Computational Physics
- Methane Hydrates and Related Phenomena
- Grouting, Rheology, and Soil Mechanics
- Advanced NMR Techniques and Applications
- Geological Studies and Exploration
- Advanced Chemical Physics Studies
- Thermochemical Biomass Conversion Processes
- Machine Learning in Materials Science
- Aquatic and Environmental Studies
University of Edinburgh
2020-2024
Durham University
2015-2024
Durham Technical Community College
2018
Universidade de Santiago de Compostela
2009-2010
Research on the origin of life is highly heterogeneous. After a peculiar historical development, it still includes strongly opposed views which potentially hinder progress. In 1st Interdisciplinary Origin Life Meeting, early-career researchers gathered to explore commonalities between theories and approaches, critical divergence points, expectations for future. We find that even though classical approaches theories-e.g. bottom-up top-down, RNA world vs. metabolism-first-have been prevalent...
Enhanced oil recovery is becoming commonplace in order to maximize from fields. One of these methods, low-salinity enhanced (EOR), has shown promise; however, the fundamental underlying chemistry requires elucidating. Here, three mechanisms proposed account for sandstone reservoirs are investigated using molecular dynamic simulations. The probed electric double layer expansion, multicomponent ionic exchange, and pH effects arising at clay mineral surfaces. Simulations smectite basal planes...
Abstract Some seventy years ago, John Desmond Bernal proposed a role for clays in the origin of life. While much research has since been dedicated to study silicate clays, layered double hydroxides, believed be common on early Earth, have received only limited attention. Here we examine that hydroxides could played prebiotic peptide formation. We demonstrate how these minerals can concentrate, align and act as adsorption templates amino acids, during wetting—drying cycles, promote bond This...
Shale encompasses a variety of pore types, possessing distinct microstructures and surface attributes. In situ electric heating can modify the structure, potentially enhancing hydrocarbon recovery. However, limited research has been conducted on how proportion distribution shale types change with increasing temperatures. The inefficiency manually identifying classifying constrained progress in this area. This study introduces method that integrates grayscale images mineral maps to automate...
In this study, classical molecular dynamics simulations have been used to understand the key interactions and surface structure of a set organic molecules at hydrated surfaces 1:1 clay mineral kaolinite. Decane, decanoic acid, decanamine modeled both hydroxylated silicate Additionally, effect pH is observed via looking protonated decanoate anion forms. The results show that relative affinity kaolinite may be readily switched between according nature head functional group. Decane form...
Shale oil is currently of interest for unconventional resource exploration and development. Understanding the mechanism interaction between complex mixture organic compounds in shale minerals making up reservoir rock–oil interface will assist recovery. In this study, molecular dynamics simulation used to study adsorption characteristics a model within nanoscale intraparticle pores kaolinite minerals, which form pore-filling structures rock. To better understand effects composition,...
Biochars are an exciting class of environmental materials with a wide range applications, including carbon storage and sequestration, soil enhancement, pollution remediation. However, the limited knowledge their molecular structures compositions lack comprehensive understanding relationship between these biochars' diverse functionality, is hindering advancements in development. In this work, we further advance approach, first introduced by Wood et al. (2023), to constructing biochar models;...
Biochars are black carbonaceous solids produced through biomass pyrolysis under conditions of little or no oxygen. While their properties and applications well studied, the underlying molecular structures poorly defined. Consequently, there has been limited computational study biochars, despite advantages such techniques. In part one this two-part study, we review experimental techniques to characterize biochar biochar-like materials discuss ambiguities, errors, uncertainties inherent each...
Interactions of hydrocarbons (HCs) and clay surfaces are responsible for fluid behaviour within shale reservoirs. These interactions affected by the diversity HC components variations in environmental conditions. This study examines between kaolinite clay, featuring two distinct basal surfaces, an array HCs. We assess impact various molecular structures, functional groups, conditions (focusing on reservoir temperature pressure ranges) adsorption selectivity, surface packing, alignment...
The adsorption interactions of hydrocarbons and clay surfaces are crucial to understanding fluid behaviour within shale reservoirs mediating organic pollutants in soils. These affected by the diversity complex hydrocarbon components variations environmental conditions. This study examines between kaolinite clay, featuring two distinct basal surfaces, an array hydrocarbons. We assess impact various molecular structures, functional groups, conditions (focusing on reservoir temperature pressure...
Understanding the potential mechanisms of reservoir fluid storage, transport, and oil recovery in shale matrices requires an accurate quantitative evaluation behavior phase state characteristics confined nanopores as well elucidation within complex pore structures. The research to date has preliminary focused on its influencing factors a single nanopore morphology, with limited attention role structures controlling lack methods for characterizing fluids. To address this gap, we utilize...
Molecular modelling elucidates the mechanism of layered double hydroxide dispersion, increasing surface area, during aqueous miscible organic solvent treatment.
Biochars have been attracting renewed attention as economical and environmentally friendly carbon sequestration materials with a diverse range of applications. However, experimental developments may be limited by the lack molecular-level knowledge key interactions driving these Molecular modelling techniques, such molecular dynamics simulations, offer systematic reproducible alternative yield atomistic insights into physicochemical processes, allowing identification adsorption mechanisms...
Data-Driven Chemistry is a course aimed at undergraduate students in chemistry with no prior knowledge of programming and programmatic data analysis.It designed as 10-week-long course, 1 introducing Python its usage analysis typically required for degree.The consists 10 units to be used blended learning environment live coding explanations, followed by set in-course tasks solved individually or through pair programming.In general, we follow the teaching philosophy Software Carpentry (Wilson,...
We describe a novel post treatment for layered double hydroxide using aqueous immiscible solvents (AIM solvents). This was studied experimentally and molecular dynamics simulation.
The scalable production and dispersion of 2D materials, like graphene, is critical to enable their use in commercial applications. While liquid exfoliation commonly used, solvents such as N-methyl-pyrrolidone (NMP) are toxic difficult scale up. However, the search for alternative hindered by intimidating size chemical space. Here, we present a computational pipeline informing identification effective agents. Classical molecular dynamics simulations provide statistical sampling interactions,...
Solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates pharmaceutical furosemide. Traditional approaches interpreting data fail provide a coherent model behaviour indeed give misleading kinetic data. In contrast, direct prediction properties from MD simulation trajectories allows be correctly interpreted terms combined jump-type libration-type motions. Time-independent component analysis...
2H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates pharmaceutical furosemide. Traditional approaches interpreting data fail provide a coherent model behavior indeed give misleading kinetic data. In contrast, direct prediction properties from MD simulation trajectories allows be correctly interpreted terms combined jump-type libration-type motions. Time-independent component analysis...
Clays are a broad class of ubiquitous layered materials. Their specific chemophysical properties intimately connected to their molecular structure, featuring repeating patterns broken by substitutions. Molecular dynamics simulations can provide insight into the mechanisms leading emergent these materials, however up now idealised clay structures have been simulated make modelling process tractable. We present ClayCode, software facilitating systems closely resembling experimentally...