Phase behaviour of coarse-grained fluids

Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG) statistical models are being developed, providing a dramatic reduction in computational complexity. CG models provide an intermediate step in the complex statistical framework of linking the thermodynamics of condensed phases with the properties of their constituent atoms and molecules. These allow us to offload part of the problem to the CG model itself and reformulate the remainder in terms of reduced CG phase space. However, such exchange of pawns to chess pieces, or ``Hamiltonian renormalization'', is a radical step and the thermodynamics of the primary atomic and CG models could be markedly different. Here, we present a comprehensive study of the phase diagram including binodal and interfacial properties of a novel soft CG model, which includes finite-range attraction and supports liquid phases. Although the model is rooted in similar arguments to the Lennard-Jones (LJ) atomic pair potential, its phase behaviour is qualitatively different from that of LJ and features several anomalies such as an unusually broad liquid range, change in concavity of the liquid coexistence branch with variation of the model parameters, volume contraction on fusion, temperature of maximum density in the liquid phase and negative thermal expansion in the solid phase. These results provide new insight into the connection between simple potential models and complex emergent condensed matter phenomena.Comment: 10 pages, full pape

Electronic effects in high-energy radiation damage in iron

Electronic effects are believed to be important in high--energy radiation damage processes where high electronic temperature is expected, yet their effects are not currently understood. Here, we perform molecular dynamics simulations of high-energy collision cascades in $\alpha$-iron using the coupled two-temperature molecular dynamics (2T-MD) model that incorporates both effects of electronic stopping and electron-ion interaction. We subsequently compare it with the model employing the 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 the final damage at longer times, which we interpret to be the result of two competing effects: smaller amount of short-time damage and shorter time available for damage recovery.Comment: 8 pages, 6 figure

Fast dynamics and high effective dimensionality of liquid fluidity

Fluidity, the ability of liquids to flow, is the key property distinguishing liquids from solids. This fluidity is set by the mobile transit atoms moving from one quasi-equilibrium point to the next. The nature of this transit motion is unknown. Here, we show that flow-enabling transits form a dynamically distinct sub-ensemble where atoms move on average faster than the overall system, with a manifestly non-Maxwellian velocity distribution. This is in contrast to solids and gases where no distinction of different ensembles can be made and where the distribution is always Maxwellian. The non-Maxwellian distribution is described by an exponent $\alpha$ corresponding to high dimensionality of space. This is generally similar to extra synthetic dimensions in topological quantum matter, albeit higher dimensionality in liquids is not integer but is fractional. The dimensionality is close to 4 at melting and exceeds 4 at high temperature. $\alpha$ has a maximum as a function of temperature and pressure in liquid and supercritical states, returning to its Maxwell value in the solid and gas states.Comment: 6 pages, 4 figure

Research Software Sustainability and Citation

Software citation contributes to achieving software sustainability in two ways: It provides an impact metric to incentivize stakeholders to make software sustainable. It also provides references to software used in research, which can be reused and adapted to become sustainable. While software citation faces a host of technical and social challenges, community initiatives have defined the principles of software citation and are working on implementing solutions

Electronic effects in high-energy radiation damage in tungsten

Although the effects of the electronic excitations during high-energy radiation damage processes are not currently understood, it is shown that their role in the interaction of radiation with matter is important. We perform molecular dynamics simulations of high-energy collision cascades in bcc-tungsten using the coupled two-temperature molecular dynamics (2T-MD) model that incorporates both the effects of electronic stopping and electron-phonon interaction. We compare the combination of these effects on the induced damage with only the effect of electronic stopping, and conclude in several novel insights. In the 2T-MD model, the electron-phonon coupling results in less damage production in the molten region and in faster relaxation of the damage at short times. These two effects lead to significantly smaller amount of the final damage at longer times.Comment: 7 pages, 7 figure

OSMO: Ontology for simulation, modelling, and optimization

This work describes the ontology OSMO, i.e., an ontologization and extension of MODA, a workflow metadata standard that constitutes a mandatory requirement within a number of European calls and projects in the context of materials modelling. OSMO was developed within the Horizon 2020 project VIMMP (Virtual Materials Marketplace) and is part of a larger effort in ontology engineering driven by the European Materials Modelling Council, with the Elementary Multiperspective Material Ontology (EMMO) as its core. As such, OSMO provides connections and alignments with other related domain ontologies in computational engineering, including the EMMO itself. This work summarizes the domain, purpose, and design choices underlying OSMO, commenting on the implementation of OSMO and its applications

Epistemic metadata for computational engineering information systems

Digitalization is a priority for innovation in the engineering sciences. The digital transformation requires making the knowledge claims from scientific research data machine-actionable, so that they can be integrated and analysed with minimal human intervention. Up until now, the depth of digitalization is often too shallow, with annotations that are only of use to a human reader. In addition, digital infrastructures and their metadata standards are tedious to use: They demand too much effort from researchers, much of which goes into metadata that contribute nothing to an improved reuse of knowledge. These shortcomings are related. Data documentation and annotation are complicated and of little use whenever the metadata that make knowledge reusable are not prioritized. Addressing this gap, we discuss metadata standardization efforts targeted at documenting the knowledge status of data; we refer to such an annotation as epistemic metadata. We propose a schema for epistemic metadata, with a focus on knowledge and reproducibility claims, that is designed to be user-friendly and flexible enough to apply to a spectrum of circumstances and validity assessments. These developments are implemented as part of the PIMS-II ontology. They were conducted in line with requirements procured through a case study on papers and claims from molecular modelling and simulation.Epistemic metadata for computational engineering information systemspublishedVersio