We use dissipative particle dynamics (DPD) to study micelle formation in alkyl sulfate surfactants, with alkyl chain lengths ranging from 6 to 12 carbon atoms. We extend our recent DPD force field [ J. Chem. Phys. 2017 , 147 , 094503 ] to include a charged sulfate chemical group and aqueous sodium ions. With this model, we achieve good agreement with the experimentally reported critical micelle concentrations (CMCs) and can match the trend in mean aggregation numbers versus alkyl chain length. We determine the CMC by fitting a charged pseudophase model to the dependence of the free surfactant on the total surfactant concentration above the CMC and compare it with a direct operational definition of the CMC as the point at which half of the surfactant is classed as micellar and half as monomers and submicellar aggregates. We find that the latter provides the best agreement with experimental results. Finally, with the same model, we are able to observe the sphere-to-rod morphological transition for sodium dodecyl sulfate (SDS) micelles and determine that it corresponds to SDS concentrations in the region of 300-500 mM.

Many body dissipative particle dynamics (MDPD) is a particle-based simulation method in which the interaction potential is a sum of self energies depending on locally-sampled density variables. This functional form gives rise to density-dependent pairwise forces, however not all such force laws are derivable from a potential and the integrability condition for this to be the case provides a strong constraint. A strategy to assess the implications of this constraint is illustrated here by the derivation of a useful no-go theorem for multicomponent MDPD.

Understanding and predicting a material's performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires the knowledge of the structure, morphology and amount of radiation-induced structural changes 1-5 . We report the results of molecular dynamics simulations of high-energy radiation damage in iron in the range 0.2-0.5 MeV. We analyze and quantify the nature of collision cascades both at the global and local scale. We find that the structure of high-energy collision cascades becomes increasingly continuous as opposed to showing sub-cascade branching reported previously. At the local length scale, we find large defect clusters and novel small vacancy and interstitial clusters. These features form the basis for physical models aimed at understanding the effects of high energy radiation damage in structural materials.

Electronic effects have been shown to be important in high-energy radiation damage processes where a high electronic temperature is expected, yet their effects are not currently understood. Here, we perform molecular dynamics simulations of high-energy collision cascades in α-iron using a coupled two-temperature molecular dynamics (2T-MD) model that incorporates both the effects of electronic stopping and electron-phonon interaction. We subsequently compare it with the model employing electronic stopping only, and find several interesting novel insights. The 2T-MD results in both decreased damage production in the thermal spike and faster relaxation of the damage at short times. Notably, the 2T-MD model gives a similar amount of final damage at longer times, which we interpret to be the result of two competing effects: a smaller amount of short-time damage and a shorter time available for damage recovery.

By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modelling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modelling. As a proof of concept, OSMO is employed to describe a leading-edge application scenario of the TaLPas workflow management system.