Nonadiabatic molecular dynamics (NAMD) simulation methods are useful for gauging the presence of and characterizing pathways for efficient nonradiative recombination (NRR), which can greatly reduce the efficacy of optoelectronic materials. This utility is herein applied to lead-…
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In recent years there has been a great deal of interest in understanding the fundamental behaviour of granular materials. Granular materials are ubiquitous in natural and industrial settings however, their flow behaviour cannot be described using classical ideas of fluid flows a…
The range of conformational states that determine the function of a protein is often unknown. This is the case for most proteins. In particular, for membrane proteins, this is more challenging, as their structures are often difficult to resolve. At present, the computational pre…
A series of para-substituted phenylethylamine analogues bound to the enzyme aromatic amine dehydrogenase have been simulated using quantum mechanical electronic structure calculations and molecular mechanical molecular dynamics simulations. Trends have been verified connecting b…
Lateral diffusion of membrane components (lipids and proteins) is an important membrane property to measure since the essential process of absorption of anti-cancer and other drugs -some of which are not soluble in lipids and therefore would not be able to penetrate the cell mem…
The objective through my PhD has been to investigate radiation damage effects in materials related to fusion and to safe encapsulation of nuclear waste, using Molecular Dynamics (MD) methods. Particularly, using MD, we acquire essential information about the multi-scale phenomen…
Inert gases in metals can occur due to ion implantation, from a plasma in a magnetron device or as a result of being by-products of nuclear reactions. Mainly because of the nuclear applications, the properties of the inert gases, helium, argon and xenon in the body centred cubic…
The evolution of materials at an atomistic level may have vital consequences for the properties of materials. Therefore, modelling long time scale behaviour of defects in a material is very important, particularly for those used in nuclear power plants. The materials used in nuc…
A major challenge affecting the likelihood of a new drug reaching the market is poor oral bioavailability derived from low aqueous solubility. Nanocrystals are rapidly becoming a platform technology to address poor solubility issues, although several challenges including stabili…
The existence of a thermotropic biaxial nematic liquid crystal phase has been a topic of great interest for almost half a century. Of the various mesogenic shapes suggested as being able to form this phase, theory has suggested that the V-shaped or "bent-core" molecule is one of…
Noncovalent interactions are of great importance in studies on crystal design and drug discovery. One such noncovalent interaction, halogen bonding, is present between a covalently bound halogen atom and a Lewis base. A halogen bond is a directional interaction caused by the ani…
Accumulation and aggregation of the 42-residue amyloid-[beta] (A[beta]) protein fragment, which originates from the cleavage of amyloid precursor protein by beta and gamma secretase, correlates with the pathology of Alzheimer's disease (AD). Possible therapies for AD include pep…
The objective of this work is to research and develop new methods for multiscale modeling and simulation of the dynamic behavior of complex multiscale processes using multibody simulation methods. Many example applications may be found in the modeling of macro-biomolecular syste…
Scaling of CMOS towards its ultimate limits, where quantum effects and atomistic variability due to fabrication, along with recent emphasis on heterogeneous integration of non-digital devices for increasing the functional diversification presents us with fundamentally new challe…
The shock-induced collapse of nanobubbles in water is investigated using molecular dynamics simulations based on a reactive force field. Monitoring the collapse of a cavitation nanobubble, we observe a focused nanojet at the onset of bubble shrinkage and a water hammer shock wav…
Asphaltenes are the heaviest and most polarizable fractions of crude oils. As a result, they have a high tendency to aggregate and flocculate under certain conditions. Asphaltene precipitation and subsequent deposition in production tubings and topside facilities present signifi…