Research

Amino acids and Peptides Intercalated by LDH
From amino acids (top) to peptides (bottom) within a mineral interlayer

Our research focus is on the use and development of molecular models and techniques for the study of dynamic processes involving minerals, materials and interactions at their interfaces.

The group and our collaborators have a very unique multidisciplinary  background, bringing together knowledge from theoretical and experimental chemistry, material and environmental sciences, geosciences and astrobiology.  We aspire for our work to foster a step-change in computational modelling, ensuring that the work we do are of direct benefit to our society.

The applications of our research are vast, from abiogenetic origins of life, enhanced oil recovery, crystal growth inhibition, modifications of materials for desired functionality, soil and water pollution remediation,  separation of polymeric matrices, and always a pinch of software development.


OUR AREAS of research

Origins of Life

Upon dehydration, the N- and C-termini of adsorbed amino acids co-align, allowing the formation of a peptidic bond. The newly formed di-peptide remains tethered via C-terminus only. The bond formation leads to the loss of the charge, facilitating introduction of a new amino acid. The N-terminal of amino acid is then able to form a bond with the C-terminal of di-peptide, thus triggering further peptide growth.
Proposed mechanism for LDH-supported peptide bond formation

The origins of life have been the subject of much research, but fundamental questions still remain unanswered. We are interested on the surface-supported the abiogenetic formation of proto-biomolecules in early Earth and extraterrestrial conditions, as well as the preservation of potential bosignatures.

Pollution Remediation

MMT TC Ca2+/Mg2+
Two co-joined systems featuring tetracycline and clay layers in of Ca2+ (left) vs Mg2+ (right) brine

The rise of densely populated environments brings new challenges to our society, one of many is the management and disposal of increasingly diverse pollutants. With our work we aim to identify the key properties making naturally occurring materials capable of adsorbing small organic pollutants.

BIOCHARS

BC
Model of a biochar, highlighting the cyclic structures, coloured by the number of carbons

Biochar is a remarkable material! Made from pyrolysis of biomass, byproduct of human waste, they have been used for soil amendment, carbon deposition and, more recently for sequestration of pollutants. With a poorly defined structure and featuring large variety of chemical structures and functional groups, creating a representative molecular model of biochar is not a simple task. We are working on developing these models to become available for the biochar research community.

Enhanced Oil Recovery

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Organic molecules in the hydrated pore of kaolinite clay mineral

EOR has become commonplace in order to maximise oil field production. Our work elucidates the mechanisms behind this process with series of clay – oil simulations.

High surface layered materials 

Layered materials, such as graphene, clays, layered double hydroxides, can be found in a wealth of technological applications. Often, the performance of this materials depends on the accessibility of their large surfaces. The increase of the surface area  is often obtained via post-production treatment with a range of organic solvents. Hunt of a perfect solvent is focus of thousands of hours in the laboratories. Working with experimental and industrial collaborators  we use our computational pipelines to rationalise the key interactions behind specific delimitation, helping to find that perfect solvent for material in mind.

MIXED METAL OXIDES

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MMO is a wide range of materials, often used catalysts and adsorbents. MMO are produced by time and temperature controlled calcification from LDHs, and therefore are low-order materials containing transition metals. By studying their electronic structures, we can shine light on the macroscopic effects of doping.

 

Crystallisation in Fuels

Wax formation in petroleum impacts the ease of its transportation and use. There are numerous wax crystal inhibitors on the market, but their mode of action is still poorly understood. Multi-scale computer simulations allow elucidating mechanisms of wax formation and inhibition, guiding further development of cold flow additives.

Mixing and Separation in PolymerIC matriCes

Many of our daily products relly on polymeric systems. For instance, the shelf life of products containing adhesives is determined by rates of their component mixing and separation. These often are slow processes not tractable by atomistic, or even corse grained MD, requiring the usage of enhanced sampling techniques and additional methods.

Description of Slow Motions in Crystalline Materials

The applicability of molecular dynamics is limited by accessible timescales, often leading to simulations only describing static states and omitting the information on the transition rates and pathways. My work focuses on the development of methods to describe slow dynamics in solids, coupling the information to the solid-state NMR observables.

Software Development

Working across disciplines, we often find the need to specify tools. We implement our methodologies into software, we document and distribute it – more here. 

 
 
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