Anionic surfactant solutions under shear using dissipative particle dynamics.

We present a dissipative particle dynamics study of surfactant solutions under shear, which allows us to investigate their rheological properties. We consider a variety of concentrations and phase structures, including micellar solutions and liquid crystal phases. It is shown that the viscosity of micellar solutions increases as a function of concentration, in agreement with what is expected from experimental data. We also show that micelles can exhibit shear-thinning behavior when a shear force is applied, which is a result of micelles breaking down into smaller aggregates. Lamellar and hexagonal phases are found to orientate under the application of shear, in agreement with experimental observations. It is normally suggested that lamellar phases under shear can exhibit a transition between orientations as the shear rate is increased, usually as a result of lower viscosity. We calculate the viscosity for different lamellar phase orientations, showing that, although the viscosity of perpendicular orientations is lower than that of parallel orientations, we do not observe a transition to the perpendicular phase at high shear rates. Finally, we show that the choice of Schmidt number has a significant impact on the results, which is important for determining the correct behavior via simulations.

Using Raman Spectroscopy and Molecular Dynamics to Study Conformation Changes of Sodium Lauryl Ether Sulfate Molecules.

A study using both Raman spectroscopy and molecular dynamics (MD) simulations was carried out for alkyl ethoxysulfate (AES) surfactants at various concentrations in solution. Direct comparison between experiment and simulation shows that the conformational changes observed in MD are in good agreement with those obtained via Raman spectroscopy. We show that there is an increase in the relative number of trans conformations with increasing concentration and illustrate the relationship between phase structure and molecular conformation, which is often speculated but difficult to confirm. Our results open up the possibility of applying MD to other surfactants, with the aim of analyzing conformational behavior, which can typically be difficult to study experimentally using spectroscopy methods, due to large numbers of vibrational modes present in large complex molecules.

Studying the Structure of Sodium Lauryl Ether Sulfate Solutions Using Dissipative Particle Dynamics.

Sodium lauryl ether sulfate (SLES) is a common anionic surfactant used in a large number of personal care products. Commercial products typically contain a distribution in the number of ethoxy groups; despite this, there is limited existing work studying the effect of the ethoxy groups on the phase formation and structure. This is particularly important for the effect the structure has on the viscosity, an important consideration for commercial products. Dissipative particle dynamics is used to simulate the full phase diagram of SLES in water, including both micellar and lyotropic liquid crystal phases. Phase transitions occur at locations which are in good agreement with experimental data, and we find that these boundaries can shift as a result of varying the number of ethoxy groups. Varying the ethoxy groups has a significant effect on the micellar shape and crystalline spacing, with a reduction leading to more nonspherical micelles and decreased periodic spacing of the hexagonal and lamellar phases. Finally, while typical commercial products contain a distribution of ethoxy groups, computational work tends to focus on simulations containing a single chain length. We show that it is valid to use monodisperse simulations to infer behavior about solutions with a polydisperse chain length, based on its mean molecular length.

Multi-objective optimisation of polymerase chain reaction continuous flow systems.

A surrogate-enabled multi-objective optimisation methodology for a continuous flow Polymerase Chain Reaction (CFPCR) systems is presented, which enables the effect of the applied PCR protocol and the channel width in the extension zone on four practical objectives of interest, to be explored. High fidelity, conjugate heat transfer (CHT) simulations are combined with Machine Learning to create accurate surrogate models of DNA amplification efficiency, total residence time, total substrate volume and pressure drop throughout the design space for a practical CFPCR device with sigmoid-shape microfluidic channels. A series of single objective optimisations are carried out which demonstrate that DNA concentration, pressure drop, total residence time and total substrate volume within a single unitcell can be improved by up to [Formula: see text]5.7%, [Formula: see text]80.5%, [Formula: see text]17.8% and [Formula: see text]43.2% respectively, for the practical cases considered. The methodology is then extended to a multi-objective problem, where a scientifically-rigorous procedure is needed to allow designers to strike appropriate compromises between the competing objectives. A series of multi-objective optimisation results are presented in the form of a Pareto surface, which show for example how manufacturing and operating cost reductions from device miniaturisation and reduced power consumption can be achieved with minimal impact on DNA amplification efficiency. DNA amplification has been found to be strongly related to the residence time in the extension zone, but not related to the residence times in denaturation and annealing zones.

A user-orientated approach to provenance capture and representation for in silico experiments, explored within the atmospheric chemistry community.

We present a novel user-orientated approach to provenance capture and representation for in silico experiments, contrasted against the more systems-orientated approaches that have been typical within the e-Science domain. In our approach, we seek to capture the scientist's reasoning in the form of annotations as an experiment evolves, while using the scientist's terminology in the representation of process provenance. Our user-orientated approach is applied in a case study within the atmospheric chemistry domain: we consider the design, development and evaluation of an electronic laboratory notebook, a provenance capture and storage tool, for iterative model development.

Semantically enhanced provenance capture for chamber model development with a master chemical mechanism.

The development and maintenance of benchmark databases within scientific communities is reliant on interactions with database users. We explore the role of semantically enhanced provenance for computational modelling processes that make use of one such database: the master chemical mechanism, a key resource within the atmospheric chemistry community.