Research

Amino acids and Peptides Intercalated by LDH
Amino Acids and Peptides Intercalated by LDH, from Erastova et al, NatureComm

With the aid of computer modelling, I provide molecular-level insights for systems ranging from polymers to minerals. I focus on studying the dynamics within the materials, state transitions, as well as their properties and interfaces.

The applications of my research are numerous, such as abiogenetic origins of life, enhanced oil recovery, crystal formation and growth prevention, modifications of layered materials for desired functionality, soil and water pollution and remediation,  separation of polymeric matrices, and software development.

 

 

 

 


Publications
Software

My current research targets the following areas:

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, from Erastova et al, NatureComm
  • Origins of Life.
    The origins of life have been the subject of much research, but fundamental questions still remain unanswered. My work is focused on the surface-supported the abiogenetic formation of proto – biomolecules in early Earth and extraterrestrial conditions.

 

  • Enhanced Oil Recovery.
    EOR has become commonplace in order to maximise oil field production. My work elucidates the mechanisms behind this process with series of clay – oil simulations.
jp-2016-00187q_0024

Organic molecules in the hydrated pore of clay mineral kaolinite, from Underwood et al JPCC

 

  • Modification of Layered Minerals for Desired Functionality.
    Examples showing alignment of solvent molecules on the surface of the LDH
    Alignment of organic solvent molecules on the surface of LDH, from Erastova et al, RSC Adv

    Layered materials are used in a wealth of technological applications, as catalyst and supports, adsorbents, polymer additives. Many of these applications require high surfaces, that can be obtained via post-production treatment with a range of organic solvents. We collaborate with the group of Prof Dermot O’Hare in Oxford, the developers of the method, to elucidate the mechanism behind this treatment.

 

  • Mixed Metal Oxides.
    UntitledMMO 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. I study their electronic structures, the effects of doping and their surface properties.

 

 <<due to industrial interest this work is embargoed>>

 

  • Mixing and Separation in Polymers.
    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.

 

  • Pollution Remediation.
    The rise of densely populated environments brings new challenges to our society, one of many is the management and disposal of increasingly diverse pollutants. In my work, I identify and optimise natural materials capable of adsorbing small organic pollutants.

 

  • Methods to Describe 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.A1
    My work bridges many research areas. In order to port the knowledge accumulated in other disciplines, novel software is needed. I implement my methodologies into software, allowing me to perform ad hoc analyses for each system. More info….