arXiv subjects

Ilian T. Todorov

Publications and source records attributed to Ilian T. Todorov.

10 recordsLinked to original sources

arXiv2026

Highly coarse-grained polarisable water models for mesoscopic simulations

Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective representation of their dielectric nature as driven by molecular charge distributions and molecular network structuring. The dielectric nature of a medium leads to complex phenomena such as local polarisability response and restructuring near interfaces in reaction to changes in local charge distributions. Inclusion of such phenomena when using larger-than-atomistic techniques such as coarse-grained molecular dynamics (CG-MD) and dissipative particle dynamics (DPD) is still an open question, to which we provide a novel way to consider and justify the necessary and suitable coarse-graining level, enabling us to compare new polar CG models' performance against that of an underlying atomistic model. We polarise our previous non-polar nDPD water model to prepare it for use in simulations of liquid electrolytes as well as solvated organic membranes and measure its fitness to serve as a dielectric medium by comparing its properties to those of the TIP3P water model, while simultaneously observing changes to properties already represented well by the non-polar model.

cond-mat.soft↗

arXiv2024

Thermodynamics and transport in molten chloride salts and their mixtures

Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar cells, next-generation nuclear reactors, and nuclear pyroprocessing. We perform extensive molecular dynamics simulations over a variety of molten chloride salt compositions at varying temperature and pressures to calculate the thermodynamic and transport properties of these liquids. Using recent developments in the theory of liquid thermophysical properties, we interpret our results on the basis of collective atomistic dynamics (phonons). We find that the properties of ionic liquids well explained by their collective dynamics, as in simple liquids. In particular, we relate the decrease of heat capacity, viscosity, and thermal conductivity to the loss of transverse phonons from the liquid spectrum. We observe the singular dependence of the isochoric heat capacity on the mean free path of phonons, and the obeyance of the Stokes-Einstein equation relating the viscosity to the mass diffusion. The transport properties of mixtures are more complicated compared to simple liquids, however viscosity and thermal conductivity are well guided by fundamental bounds proposed recently. The kinematic viscosity and thermal diffusivity lie very close to one another and obey the theoretical fundamental bounds determined solely by fundamental physical constants. Our results show that recent advances in the theoretical physics of liquids are applicable to molten salts mixtures, and therefore that the evolution and interplay of properties common to all liquids may act as a guide to a deeper understanding of these mixtures.

physics.chem-ph↗

arXiv2023

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 $α$ 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. $α$ 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.

cond-mat.stat-mech↗

arXiv2021

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.

cs.SE↗

arXiv2021

Semantic interoperability based on the European Materials and Modelling Ontology and its ontological paradigm: Mereosemiotics

The European Materials and Modelling Ontology (EMMO) has recently been advanced in the computational molecular engineering and multiscale modelling communities as a top-level ontology, aiming to support semantic interoperability and data integration solutions, e.g., for research data infrastructures. The present work explores how top-level ontologies that are based on the same paradigm - the same set of fundamental postulates - as the EMMO can be applied to models of physical systems and their use in computational engineering practice. This paradigm, which combines mereology (in its extension as mereotopology) and semiotics (following Peirce's approach), is here referred to as mereosemiotics. Multiple conceivable ways of implementing mereosemiotics are compared, and the design space consisting of the possible types of top-level ontologies following this paradigm is characterized.

cs.AI↗

arXiv2020

Ontologies for the Virtual Materials Marketplace

The Virtual Materials Marketplace (VIMMP) project, which develops an open platform for providing and accessing services related to materials modelling, is presented with a focus on its ontology development and data technology aspects. Within VIMMP, a system of marketplace-level ontologies is developed to characterize services, models, and interactions between users; the European Materials and Modelling Ontology (EMMO) is employed as a top-level ontology. The ontologies are used to annotate data that are stored in the ZONTAL Space component of VIMMP and to support the ingest and retrieval of data and metadata at the VIMMP marketplace frontend.

cs.DB↗

arXiv2015

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.

cond-mat.mtrl-sci↗

arXiv2014

High-energy radiation damage in zirconia: modeling results

Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular dynamics simulations of radiation damage in zirconia in the range of 0.1-0.5 MeV energies with full account of electronic energy losses. We find that the lack of amorphizability co-exists with a large number of point defects and their clusters. These, importantly, are largely isolated from each other and therefore represent a dilute damage that does not result in the loss of long-range structural coherence and amorphization. We document the nature of these defects in detail, including their sizes, distribution and morphology, and discuss practical implications of using zirconia in intense radiation environments.

cond-mat.mtrl-sci↗

arXiv2014

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 $α$-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.

cond-mat.mtrl-sci↗

arXiv2012

The nature of high-energy radiation damage in iron: Modeling results

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 change. 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.

cond-mat.mtrl-sci↗