arXiv subjects

K. Trachenko

Publications and source records attributed to K. Trachenko.

At least 19 recordsLinked to original sources

arXiv2025

DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism

Modelling has become a third distinct line of scientific enquiry, alongside experiments and theory. Molecular dynamics (MD) simulations serve to interpret, predict and guide experiments and to test and develop theories. A major limiting factor of MD simulations is system size and in particular the difficulty in handling, storing and processing trajectories of very large systems. This limitation has become significant as the need to simulate large system sizes of the order of billions of atoms and beyond has been steadily growing. Examples include interface phenomena, composite materials, biomaterials, melting, nucleation, atomic transport, adhesion, radiation damage and fracture. More generally, accessing new length and energy scales often brings qualitatively new science, but this has currently reached a bottleneck in MD simulations due to the traditional methods of storing and post-processing trajectory files. To address this challenge, we propose a new paradigm of running MD simulations: instead of storing and post-processing trajectory files, we calculate key system properties on-the-fly. Here, we discuss the implementation of this idea and on-the-fly calculation of key system properties in the general-purpose MD code, DL_POLY. We discuss code development, new capabilities and the calculation of these properties, including correlation functions, viscosity, thermal conductivity and elastic constants. We give examples of these on-the-fly calculations in very large systems. Our developments offer a new way to run MD simulations of large systems efficiently in the future.

cond-mat.mtrl-sci↗

arXiv2024

Thermal conductivity and thermal diffusivity of molten salts: insights from molecular dynamics simulations and fundamental bounds

We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving mass currents measured experimentally. The latter shows good 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 thermal diffusivity of molten salts is close to their kinematic viscosity.

cond-mat.soft↗

arXiv2024

Fundamental physical constants, operation of physical phenomena and entropy increase

Approaching the problem of understanding fundamental physical constants (FPCs) started with discussing the role these constants play in high-energy nuclear physics and astrophysics. Condensed matter physics was relatively unexplored in this regard. More recently, it was realised that FPCs set lower or upper bounds on key condensed matter properties. Here, we discuss a much wider role played by FPCs in condensed matter physics: at given environmental conditions, FPCs set the observability and operation of entire physical effects and phenomena. We discuss structural and superconducting phase transitions and transitions between different states of matter, with implications for life processes. We also discuss metastable states, transitions between them, chemical reactions and their products. A byproduct of this discussion is that the order of magnitude of the transition temperature can be calculated from FPCs only. We show that the new states emerging as a result of various transitions increase the phase space and entropy. Were FPCs to take different values, these transitions would become inoperative at our environmental conditions and the new states due to these transitions would not emerge. This suggests that the current values of FPCs, by enabling various transitions and reactions which give rise to new states, promote entropy increase. Based on this entropy increase and the associated increase of statistical probability, we conjecture that entropy increase is a selection principle for FPCs considered to be variable in earlier discussions.

cond-mat.stat-mech↗

arXiv2024

Upper bounds on the highest phonon frequency and superconducting temperature from fundamental physical constants

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.

cond-mat.supr-con↗

arXiv2024

Viscosity bounds in liquids with different structure and bonding types

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.

cond-mat.soft↗

arXiv2023

Theory of melting lines

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.

cond-mat.soft↗

arXiv2023

Generally applicable physics-based equation of state for liquids

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 (E_ST(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 for E_ST(V). The only other adjustable parameter in the equation is the Gruneisen parameter for the fluid. We observe that the GAP equation is similar to the Mie-Gruneisen 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.

cond-mat.soft↗

arXiv2023

Extrinsic and intrinsic effects setting viscosity in complex fluids and life processes: the role of fundamental physical constants

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 realised that fundamental constants have a bio-friendly 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 bio-friendly range of fundamental constants from life processes, and our discussion provides a straightforward recipe for doing this. We also find that the relative role of extrinsic and intrinsic factors depends on the range of variability of these intrinsic and extrinsic factors. 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.

cond-mat.soft↗

arXiv2023

Theory of liquids: from excitations to thermodynamics

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.

cond-mat.soft↗

arXiv2023

Constraints on fundamental physical constants from bio-friendly viscosity and diffusion

The problem of understanding fundamental physical constants was discussed in particle physics, astronomy and cosmology. Here, I show that a new insight comes from condensed matter physics and liquid physics in particular: fundamental constants have a bio-friendly window constrained by bio-friendly 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.

cond-mat.soft↗

arXiv2022

Properties of condensed matter from fundamental physical constants

Fundamental physical constants play a profound role in physics. For example, they govern nuclear reactions, formation of stars, nuclear synthesis and stability of biologically vital elements. These are high-energy processes discussed in particle physics, astronomy and cosmology. More recently, it was realised that fundamental physical constants extend their governing reach to low-energy processes and properties operating in condensed matter systems, often in an unexpected way. These properties are those we experience daily and can routinely measure, including viscosity, thermal conductivity, elasticity and sound. Here, we review this work. We start with the lower bound on liquid viscosity, its origin and show how to relate the bound to fundamental physical constants. The lower bound of kinematic viscosity represents the global minimum on the phase diagram. We show how this result answers the long-standing question considered by Purcell and Weisskopf, namely why viscosity never falls below a certain value. An accompanying insight is that water viscosity and water-based life are well attuned to fundamental constants, adding another higher-level layer to the anthropic principle. We then discuss viscosity minima in liquid He above and below the $\lambda$-point. We subsequently consider a very different property, thermal diffusivity, and show that it has the same minimum fixed by fundamental physical constants as viscosity. We also discuss bounds related to elastic properties, elastic moduli and their analogues in low-dimensional systems, and show how these bounds are related to the upper bound for the speed of sound. We conclude with listing ways in which the discussion of fundamental constants and bounds advance physical theories.

cond-mat.stat-mech↗

arXiv2022

Microscopic dynamics and Bose-Einstein condensation in liquid helium

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 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 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. The superfluid transition temperature is evaluated to be within 15% of the experimental value.

cond-mat.stat-mech↗

arXiv2021

Dynamical quantum indistinguishability

We observe that quantum indistinguishability is a dynamical effect dependent on measurement duration. We propose a quantitative criterion for observing indistinguishability in quantum fluids and its implications including quantum statistics and derive a viscoelastic function capable of describing both long-time and short-time regimes where indistinguishability and its implications are operative and inactive, respectively. On the basis of this discussion, we propose an experiment to observe a transition between two states where the implications of indistinguishability become inoperative, including a transition between statistics-active and statistics-inactive states.

quant-ph↗

arXiv2020

Universal $L^{-3}$ finite-size effects in the viscoelasticity of confined amorphous systems

We present a theory of viscoelasticity of amorphous media, which takes into account the effects of confinement along one of three spatial dimensions. The framework is based on the nonaffine extension of lattice dynamics to amorphous systems, or nonaffine response theory. The size effects due to the confinement are taken into account via the nonaffine part of the shear storage modulus $G'$. The nonaffine contribution is written as a sum over modes in $k$-space. With a rigorous argument based on the analysis of the $k$-space integral over modes, it is shown that the confinement size $L$ in one spatial dimension, e.g. the $z$ axis, leads to a infrared cut-off for the modes contributing to the nonaffine (softening) correction to the modulus that scales as $L^{-3}$. Corrections for finite sample size $D$ in the two perpendicular dimensions scale as $\sim (L/D)^4$, and are negligible for $L \ll D$. For liquids it is predicted that $G'\sim L^{-3}$ in agreement with a previous more approximate analysis, whereas for amorphous materials $G' \sim G'_{bulk} + \beta L^{-3}$. For the case of liquids, four different experimental systems are shown to be very well described by the $L^{-3}$ law.

cond-mat.soft↗

arXiv2020

The Purcell question: why do all viscosities stop at the same place?

In 1977, Purcell asked why liquid viscosities all stop at the same place? Liquids are hard to understand, yet today we can answer the Purcell question in terms of fundamental physical constants fixing viscosity minima. With the Planck constant setting the minimal viscosity, water and life appear to be well attuned to the degree of quantumness of the physical world.

cond-mat.stat-mech↗

arXiv2020

Slow stretched-exponential and fast compressed-exponential relaxation from local event dynamics

We propose an atomistic model for correlated particle dynamics in liquids and glasses predicting both slow stretched-exponential relaxation (SER) and fast compressed-exponential relaxation (CER). The model is based on the key concept of elastically interacting local relaxation events. SER is related to slowing down of dynamics of local relaxation events as a result of this interaction, whereas CER is related to the avalanche-like dynamics in the low-temperature glass state. The model predicts temperature dependence of SER and CER seen experimentally and recovers the simple, Debye, exponential decay at high temperature. Finally, we reproduce SER to CER crossover across the glass transition recently observed in metallic glasses.

cond-mat.stat-mech↗

arXiv2020

Universal lower bounds on energy and momentum diffusion in liquids

Thermal energy can be conducted by different mechanisms including by single particles or collective excitations. Thermal conductivity is system-specific and shows a richness of behaviors currently explored in different systems including insulators, strange metals and cuprate superconductors. Here, we show that despite the seeming complexity of thermal transport, the thermal diffusivity $\alpha$ of liquids and supercritical fluids has a lower bound which is fixed by fundamental physical constants for each system as $\alpha_m=\frac{1}{4\pi}\frac{\hbar}{\sqrt{m_em}}$, where $m_e$ and $m$ are electron and molecule masses. The newly introduced elementary thermal diffusivity has an absolute lower bound dependent on $\hbar$ and the proton-to-electron mass ratio only. We back up this result by a wide range of experimental data. We also show that theoretical minima of $\alpha$ coincide with the fundamental lower limit of kinematic viscosity $\nu_m$. Consistent with experiments, this points to a universal lower bound for two distinct properties, energy and momentum diffusion, and a surprising correlation between the two transport mechanisms at their minima. We observe that $\alpha_m$ gives the minimum on the phase diagram except in the vicinity of the critical point, whereas $\nu_m$ gives the minimum on the entire phase diagram.

cond-mat.stat-mech↗

arXiv2020

Dissipation and energy gap

The effect of anharmonicity (coupling) in the field theory generally result in dissipation of plane waves. It has been appreciated that anharmonicity and ensuing dissipation of plane waves can be accompanied by the emergence of the gapped momentum state. Here, we show that the same effect can lead to a gapped energy state and a dispersion relation where the frequency (energy) gap emerges explicitly. We discuss several notable properties of gapped energy and momentum states and connections between them.

cond-mat.stat-mech↗