We use extensive molecular dynamics simulations to calculate the thermal conductivity and thermal diffusivity in three common molten salts, LiF, LiCl, and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity, excluding mass currents, measured experimentally. The latter shows good qualitative agreement with the experimental data. We also calculate their key thermodynamic properties, such as constant-pressure and constant-volume specific heats. We subsequently compare the results to the lower bound for thermal diffusivity expressed in terms of fundamental physical constants. Using this comparison and recent theoretical insights into thermodynamic and transport properties in liquids, we interpret thermal properties on the basis of atomistic dynamics and phonon excitations. We finally find that the thermal diffusivity of molten salts is close to their kinematic viscosity.

Fundamental physical constants govern key effects in high-energy particle physics and astrophysics, including the stability of particles, nuclear reactions, formation and evolution of stars, synthesis of heavy nuclei and emergence of stable molecular structures. Here, we show that fundamental constants also set an upper bound for the frequency of phonons in condensed matter phases, or how rapidly an atom can vibrate. This bound is in agreement with \textit{ab initio} simulations of atomic hydrogen and high-temperature hydride superconductors, and implies an upper limit to the superconducting transition temperature $T_c$ in condensed matter. Fundamental constants set this limit to the order of 10$^2-10^3$ K. This range is consistent with our calculations of $T_c$ from optimal Eliashberg functions. As a corollary, we observe that the very existence of the current research of finding $T_{\mathrm{c}}$ at and above $300$ K is due to the observed values of fundamental constants. We finally discuss how fundamental constants affect the observability and operation of other effects and phenomena including phase transitions.

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 are 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.

Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to predict their critical characteristics and optimize the separation process. Several thermodynamic models, including the associate model, the two-sublattice ionic model, and the modified quasichemical model with quadruplet approximation (MQMQA), have been utilized in the literature to capture the complexity of molten salts. In the present work, the Bayes factor is used to guide the model selection process for thermodynamic modeling of the KCl-LaCl3 system and provide statistical comparison of various models. The results indicate that the MQMQA model is the most favorable one based on available data. The LiCl-KCl-LaCl3 system has been further modelled with uncertainty quantification (UQ) using MQMQA with the thermodynamic properties of compounds in KCl-LaCl3 predicted by the quasiharmonic approach in terms of first-principles phonon calculations as a function of temperature. The calculated phase stability shows excellent agreement with experimental data, indicating that an appropriate thermodynamic model is important for accurately predicting critical characteristics of complex molten salts.

Understanding the values and origin of fundamental physical constants, one of the grandest challenges in modern science, has been discussed in particle physics, astronomy and cosmology. More recently, it was realized that fundamental constants have a biofriendly window set by life processes involving motion and flow. This window is related to intrinsic fluid properties such as energy and length scales in condensed matter set by fundamental constants. Here, we discuss important extrinsic factors governing the viscosity of complex fluids operating in life processes due to collective effects. We show that both extrinsic and intrinsic factors affecting viscosity need to be taken into account when estimating the biofriendly range of fundamental constants from life processes, and our discussion provides a straightforward recipe for doing this. Remarkably, the viscosity of a complex fluid such as blood with significant extrinsic effects is not far from the intrinsic viscosity calculated using the fundamental constants only, and we discuss the reason for this in terms of dynamics of contact points between cells.

The use of iron phosphate glass as a wasteform is contingent both on its response to the addition of waste products and on its evolution in response to radiation emitted by these waste products. We perform molecular dynamics simulations of high-energy radiation damage in caesium iron phosphate glasses to study the mobility of caesium, a nuclear decay product, in vitreous wasteforms and their effect on the glass network. We simulate overlapping 70 keV cascades and examine the structural and topological effects that caesium has on the iron phosphate glasses before and after these cascades. We find that the glass network is substantially altered by the presence of caesium as a potent network modifier and that radiation cascades produce qualitatively different effects from those in pure iron phosphate glasses. Overlapping cascades produce minimal effects on the mobility of caesium at low loading. At higher loading, the glass network accommodates caesium atoms less well, particularly after irradiation. We explain this in terms of caesium’s role as an excluded network modifier in comparison to iron, which is tightly incorporated into the glass network.

We perform molecular dynamics simulations of molten Lithium Fluoride using the MACE-MP-0 (small) machine learnt interatomic potential and the classical Buckingham and Born-Huggins-Mayer potentials. We find that the MACE-MP-0, out-of-the-box, is able to accurately reproduce the experimental viscosity across the liquid state. Whilst the previous predicted viscosities from classical potentials are under-predicted, which has previously been attributed to a suppressed melting temperature. We find that the melting temperature simulated by MACE-MP-0, simply by heating a crystal structure, is significantly closer to the experimental melting temperature of LiF.

Species-rich Lotka-Volterra competition models of ecosystem dynamics transition with increasing species pool size from a phase with well-defined stable equilibrium to a dynamic phase that remains incompletely understood. We analytically describe the statistical mechanics of the steady state deep inside this dynamic phase, characterized by incessant turnover in species composition, and extract the distribution of invasion fitness of random invaders. We find that steady state invasion probability universally equals 1/2. This striking result agrees well with observations in plants and animals.

We report the results of massive parallel molecular dynamics simulations of high-energy radiation damage in phosphate glasses. This damage is created by overlapping multiple 70 keV collision cascades. We quantify different aspects of radiation-induced structural changes including at different stages of damage development, including coordination numbers, cluster sizes and density. The overall trend is that radiation damage causes polymerisation of the glass network and the loss of small and isolated clusters, however the details of this response varies with different glass compositions.

Recently, it was realised that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by experimental data in noble and molecular liquids. Here, we perform large-scale molecular dynamics simulations to ascertain this bound in two other important liquid types: the ionic molten salt system LiF and metallic Pb. We find that these ionic and metallic systems similarly have lower viscosity bounds corresponding to the minimum of kinematic viscosity of about 10$^{-7}$ $\frac{{\rm m}^2}{\rm s}$. We show that this agrees with experimental data in other systems with different structures and bonding types, including noble, molecular, metallic and covalent liquids. This expands the universality of viscosity bounds into the main system types known.

Physics-based first-principles pressure-volume-temperature equations of state (EOS) exist for solids and gases but not for liquids due to the long-standing fundamental problems involved in liquid theory. Current EOS models that are applicable to liquids and supercritical fluids at liquid-like density under conditions relevant to planetary interiors and industrial processes are complex empirical models with many physically meaningless adjustable parameters. Here, we develop a generally applicable physics-based (GAP) EOS for liquids including supercritical fluids at liquid-like density. The GAP equation is explicit in the internal energy, and hence links the most fundamental macroscopic static property of fluids, the pressure-volume-temperature EOS, to their key microscopic property: the molecular hopping frequency or liquid relaxation time, from which the internal energy can be obtained. We test our GAP equation against available experimental data in several different ways and find good agreement. Our GAP equation, unavoidably and similarly to solid EOS, contains a semi-empirical term giving the energy of the static sample as a function of volume only (EST(V)). Our testing includes studies along isochores, in order to examine the validity of the GAP equation independently of the validity of any function we may choose to utilize forEST(V). The only other adjustable parameter in the equation is the Grüneisen parameter for the fluid. We observe that the GAP equation is similar to the Mie-Grüneisen solid EOS in a wide range of the liquid phase diagram. This similarity is ultimately related to the condensed state of these two phases. On the other hand, the differences between the GAP equation and EOS for gases are fundamental. Finally, we identify the key gaps in the experimental data that need to be filled in to proceed further with the liquid EOS.

Our understanding of the three basic states of matter (solids, liquids and gases) is based on temperature and pressure phase diagrams with three phase transition lines: solid-gas, liquid-gas and solid-liquid lines. There are analytical expressions $P(T)$ for the first two lines derived on a purely general-theoretical thermodynamic basis. In contrast, there exists no similar function for the third, melting, line (ML). Here, we develop a general two-phase theory of MLs and their analytical form. This theory predicts the parabolic form of the MLs for normal melting, relates the MLs to thermal and elastic properties of liquid and solid phases and quantitatively agrees with experimental MLs in different system types. We show that the parameters of the ML parabola are governed by fundamental physical constants. In this sense, parabolic MLs possess universality across different systems.

Abstract In Landau’s Fermi liquid picture, transport is governed by scattering between quasi-particles. The normal liquid 3He conforms to this picture but only at very low temperature. Here, we show that the deviation from the standard behavior is concomitant with the fermion-fermion scattering time falling below the Planckian time, $$\frac{\hslash }{{k}_{{{{{{{{\rm{B}}}}}}}}}T}$$ ℏ k B T and the thermal diffusivity of this quantum liquid is bounded by a minimum set by fundamental physical constants and observed in classical liquids. This points to collective excitations (a sound mode) as carriers of heat. We propose that this mode has a wavevector of 2k F and a mean free path equal to the de Broglie thermal length. This would provide an additional conducting channel with a T 1/2 temperature dependence, matching what is observed by experiments. The experimental data from 0.007 K to 3 K can be accounted for, with a margin of 10%, if thermal conductivity is the sum of two contributions: one by quasi-particles (varying as the inverse of temperature) and another by sound (following the square root of temperature).

Of the three basic states of matter, liquid is perhaps the most complex. While its flow properties are described by fluid mechanics, its thermodynamic properties are often neglected, and for many years it was widely believed that a general theory of liquid thermodynamics was unattainable. In recent decades that view has been challenged, as new advances have finally enabled us to understand and describe the thermodynamic properties of liquids. This book explains the recent developments in theory, experiment and modelling that have enabled us to understand the behaviour of excitations in liquids and the impact of this behaviour on heat capacity and other basic properties. Presented in plain language with a focus on real liquids and their experimental properties, this book is a useful reference text for researchers and graduate students in condensed matter physics and chemistry as well as for advanced courses covering the theory of liquids.

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.

The problem of understanding fundamental physical constants and their values was discussed in particle physics, astronomy, and cosmology. Here, I show that an additional unexpected insight comes from condensed matter physics and liquid physics in particular: Fundamental constants have a biofriendly window constrained by biofriendly viscosity and diffusion setting the motion in essential life processes in and across cells. I also show that bounds on viscosity, diffusion, and the fundamental velocity gradient in a biochemical machine can all be varied while keeping the fine-structure constant and the proton-to-electron mass ratio intact, with no implication for the production of heavy nuclei in stars. This leads to a conjecture of multiple tuning and an evolutionary mechanism.

We review fundamental problems involved in liquid theory including both classical and quantum liquids. Understanding classical liquids involves exploring details of their microscopic dynamics and its consequences. Here, we apply the same general idea to quantum liquids. We discuss momentum condensation in liquid helium which is consistent with microscopic dynamics in liquids and high mobility of liquid atoms. We propose that mobile transit atoms accumulate in the finite-energy state where the transit speed is close to the speed of sound. In this state, the transit energy is close to the oscillatory zero-point energy. In momentum space, the accumulation operates on a sphere with the radius set by interatomic spacing and corresponds to zero net momentum. We show that this picture is supported by experiments, including the measured kinetic energy of helium atoms below the superfluid transition and sharp peaks of scattered intensity at predicted energy. We discuss the implications of this picture including the macroscopic wave function and superfluidity.

For a system to qualify as a quantum fluid, quantum-statistical effects should operate in addition to quantum-mechanical ones. Here, we address the hitherto unexplored dynamical condition for the quantum-statistical effects to be manifested, and consider particle exchange events in the gaslike regime of fluid dynamics as a dynamical process with an intrinsic time scale. We subsequently propose a quantitative criterion of particle indistinguishability and associated quantum statistics to be inoperative at short time and emerge at long time. Verifiable experimentally, our predictions enable a systematic search for a transition between statistics-active and statistics-inactive regimes in quantum fluids.

Viewed as one of the grandest questions in modern science, understanding fundamental physical constants has been discussed in high-energy particle physics, astronomy and cosmology. Here, I review how condensed matter and liquid physics gives new insights into fundamental constants and their tuning. This is based on two observations: first, cellular life and the existence of observers depend on viscosity and diffusion. Second, the lower bound on viscosity and upper bound on diffusion are set by fundamental constants, and I briefly review this result and related recent developments in liquid physics. I will subsequently show that bounds on viscosity, diffusion and the newly introduced fundamental velocity gradient in a biochemical machine can all be varied while keeping the fine-structure constant and the proton-to-electron mass ratio intact. This implies that it is possible to produce heavy elements in stars but have a viscous planet where all liquids have very high viscosity (for example that of tar or higher) and where life may not exist. Knowing the range of bio-friendly viscosity and diffusion, we will be able to calculate the range of fundamental constants which favour cellular life and observers and compare this tuning with that discussed in high-energy physics previously. This invites an inter-disciplinary research between condensed matter physics and life sciences, and I formulate several questions that life science can address. I finish with a conjecture of multiple tuning and an evolutionary mechanism.