Models to predict configurational adiabats of Lennard-Jones fluids and their transport coefficients.

A comparison is made between three simple approximate formulas for the configurational adiabat (i.e., constant excess entropy, sex) lines in a Lennard-Jones (LJ) fluid, one of which is an analytic formula based on a harmonic approximation, which was derived by Heyes et al.

Complexity Scaling of Liquid Dynamics.

According to excess-entropy scaling, dynamic properties of liquids like viscosity and diffusion coefficient are determined by the entropy. This link between dynamics and thermodynamics is increasingly studied and of interest also for industrial applications, but hampered by the challenge of calculating entropy efficiently. Utilizing the fact that entropy is basically the Kolmogorov complexity, which can be estimated from optimal compression algorithms [Avinery et al.

Active-parameter polydispersity in the 2d ABP Yukawa model.

In experiments and simulations of passive as well as active matter the most commonly studied kind of parameter polydispersity is that of varying particles size. This paper investigates by simulations the effects of introducing polydispersity in other parameters for two-dimensional active Brownian particles with Yukawa pair interactions. Polydispersity is studied separately in the translational and rotational diffusion coefficients, as well as in the swim velocity.

Active-matter isomorphs in the size-polydisperse Ornstein-Uhlenbeck Lennard-Jones model.

This paper studies size-polydisperse Lennard-Jones systems described by active Ornstein-Uhlenbeck particle (AOUP) dynamics. The focus is on the existence of isomorphs (curves of invariant structure and dynamics) in the model's three-dimensional phase diagram. Isomorphs are traced out from a single steady-state configuration by means of the configurational-temperature method.

Configurational temperature in active matter. I. Lines of invariant physics in the phase diagram of the Ornstein-Uhlenbeck model.

This paper shows that the configurational temperature of liquid-state theory, T_{conf}, defines an energy scale, which can be used for adjusting model parameters of active Ornstein-Uhlenbeck particle (AOUP) models in order to achieve approximately invariant structure and dynamics upon a density change. The required parameter changes are calculated from the variation of a single configuration's T_{conf} for a uniform scaling of all particle coordinates. The resulting equations are justified theoretically for models involving a potential-energy function with hidden scale invariance.

Configurational temperature in active matter. II. Quantifying the deviation from thermal equilibrium.

This paper proposes using the configurational temperature T_{conf} for quantifying how far an active-matter system is from thermal equilibrium. We measure this "distance" by the ratio of the systemic temperature T_{s} to T_{conf}, where T_{s} is the canonical-ensemble temperature for which the average potential energy is equal to that of the active-matter system. T_{conf} is "local" in the sense that it is the average of a function, which depends only on how the potential energy varies in the vicinity of a given configuration.

Connecting entropy scaling and density scaling.

It is shown that the residual entropy (entropy minus that of the ideal gas at the same temperature and density) is mostly synonymous with the independent variable of density scaling, identifying a direct link between these two approaches. The residual entropy and the effective hardness of interaction (itself a derivative at constant residual entropy) are studied for the Lennard-Jones monomer and dimer as well as a range of rigid molecular models for carbon dioxide. It is observed that the density scaling exponent appears to be related to the two-body interactions in the dilute-gas limit.

Kinase-inhibitors for iodine-refractory differentiated thyroid cancer: still far from a structured therapeutic algorithm.

The kinase-inhibitors (KIs) sorafenib and lenvatinib demonstrated efficacy in iodine-refractory DTC upon phase III studies. However, evidence allowing a punctual balance of benefits and risks is poor. Furthermore, the lack of a direct comparison hampers to establish the proper sequence of administration.

Isomorph Invariance of Higher-Order Structural Measures in Four Lennard-Jones Systems.

In the condensed liquid phase, both single- and multicomponent Lennard-Jones (LJ) systems obey the "hidden-scale-invariance" symmetry to a good approximation. Defining an isomorph as a line of constant excess entropy in the thermodynamic phase diagram, the consequent approximate isomorph invariance of structure and dynamics in appropriate units is well documented. However, although all measures of the structure are predicted to be isomorph invariant, with few exceptions only the radial distribution function (RDF) has been investigated.

An entropy scaling demarcation of gas- and liquid-like fluid behaviors.

In this work, we propose a generic and simple definition of a line separating gas-like and liquid-like fluid behaviors from the standpoint of shear viscosity. This definition is valid even for fluids such as the hard sphere and the inverse power law that exhibit a unique fluid phase. We argue that this line is defined by the location of the minimum of the macroscopically scaled viscosity when plotted as a function of the excess entropy, which differs from the popular Widom lines.

Insight into Dunbar syndrome: color-Doppler ultrasound findings and literature review.

Dunbar syndrome, also known as median arcuate ligament syndrome, is a rare clinical condition due to the external compression of the celiac trunk by the median arcuate ligament causing abdominal angina. We report a case of Dunbar syndrome and its borderline imaging findings focused on the crucial diagnostic role of color-Doppler ultrasound. We also reviewed the current literature, delineating the clinical manifestations and the diagnostic workup of the Dunbar syndrome with the objective to increase the knowledge of this clinical entity as a cause of postprandial abdominal pain and to underline the pivotal role of color-Doppler ultrasound to avoid incorrect or delayed diagnosis.

Transport coefficients of the Lennard-Jones fluid close to the freezing line.

Molecular dynamics simulations have been carried out along four Lennard-Jones (LJ) fluid isomorphs close to the freezing line, covering a temperature, T, in the range of 0.8-350 and a number density, ρ, in the range of 1.1-3.

Laparoscopic and robot-assisted transperitoneal lateral adrenalectomy: a large clinical series from a single center.

Since Gagner performed the first laparoscopic adrenalectomy (LTLA) in 1992, laparoscopy has become the gold-standard procedure in the treatment of adrenal surgical diseases. Among all laparoscopic approaches, the transperitoneal lateral adrenalectomy (LTLA) is currently the most widespread procedure. The aim of this article is to analyze our experience in laparoscopy and robot-assisted laparoscopy for the management of surgical adrenal diseases and to value the safety and feasibility of those surgical approaches.

Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid.

Rosenfeld proposed two different scaling approaches to model the transport properties of fluids, separated by 22 years, one valid in the dilute gas, and another in the liquid phase. In this work, we demonstrate that these two limiting cases can be connected through the use of a novel approach to scaling transport properties and a bridging function. This approach, which is empirical and not derived from theory, is used to generate reference correlations for the transport properties of the Lennard-Jones 12-6 fluid of viscosity, thermal conductivity, and self-diffusion.

Revisiting the Stokes-Einstein relation without a hydrodynamic diameter.

We present diffusion coefficient and shear viscosity data for the Lennard-Jones fluid along nine isochores above the critical density, each involving a temperature variation of roughly two orders of magnitude. The data are analyzed with respect to the Stokes-Einstein (SE) relation, which breaks down gradually at high temperatures. This is rationalized in terms of the fact that the reduced diffusion coefficient and the reduced viscosity are both constant along the system's lines of constant excess entropy (the isomorphs).

Communication: Simple liquids' high-density viscosity.

This paper argues that the viscosity of simple fluids at densities above that of the triple point is a specific function of temperature relative to the freezing temperature at the density in question. The proposed viscosity expression, which is arrived at in part by reference to the isomorph theory of systems with hidden scale invariance, describes computer simulations of the Lennard-Jones system as well as argon and methane experimental data and simulation results for an effective-pair-potential model of liquid sodium.

Thermodynamics of freezing and melting.

Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature-pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio), and the liquid's diffusion constant and viscosity. The framework developed, which applies for the sizable class of systems characterized by hidden scale invariance, is validated by computer simulations of the standard 12-6 Lennard-Jones system.

Communication: Studies of the Lennard-Jones fluid in 2, 3, and 4 dimensions highlight the need for a liquid-state 1/d expansion.

The recent theoretical prediction by Maimbourg and Kurchan [e-print arXiv:1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature.

Freezing and melting line invariants of the Lennard-Jones system.

The invariance of several structural and dynamical properties of the Lennard-Jones (LJ) system along the freezing and melting lines is interpreted in terms of isomorph theory. First the freezing/melting lines of the LJ system are shown to be approximated by isomorphs. Then we show that the invariants observed along the freezing and melting isomorphs are also observed on other isomorphs in the liquid and crystalline phases.