Thermodynamic stability of fluid-fluid phase separation in binary athermal mixtures: The role of nonadditivity

We study the thermodynamic stability of fluid-fluid phase separation in binary nonadditive mixtures of hard-spheres for moderate size ratios. We are interested in elucidating the role played by small amounts of nonadditivity in determining the stability of fluid-fluid phase separation with respect to the fluid-solid phase transition. The demixing curves are built in the framework of the modified-hypernetted chain and of the Rogers-Young integral equation theories through the calculation of the Gibbs free energy. We also evaluate fluid-fluid phase equilibria within a first-order thermodynamic perturbation theory applied to an effective one-component potential obtained by integrating out the degrees of freedom of the small spheres. A qualitative agreement emerges between the two different approaches. We also address the determination of the freezing line by applying the first-order thermodynamic perturbation theory to the effective interaction between large spheres. Our results suggest that for intermediate size ratios a modest amount of nonadditivity, smaller than earlier thought, can be sufficient to drive the fluid-fluid critical point into the thermodinamically stable region of the phase diagram. These findings could be significant for rare-gas mixtures in extreme pressure and temperature conditions, where nonadditivity is expected to be rather small.Comment: 17 pages, 7 figures, to appear in J. Phys. Chem.

Doctors at Risk: A Problem As Viewed by Decision Analysis

The authors closely analyze a case in which a Peer Review Organization cited a physician for treatment with potential for significant adverse effect. They also critique the regulatory scheme under which peer review occurs and conclude that such regulation interferes with physicians\u27 primary obligations, fails to encourage cost-effective behavior and may decrease the quality of medical care

Theory and simulation of short-range models of globular protein solutions

We report theoretical and simulation studies of phase coexistence in model globular protein solutions, based on short-range, central, pair potential representations of the interaction among macro-particles. After reviewing our previous investigations of hard-core Yukawa and generalised Lennard-Jones potentials, we report more recent results obtained within a DLVO-like description of lysozyme solutions in water and added salt. We show that a one-parameter fit of this model based on Static Light Scattering and Self-Interaction Chromatography data in the dilute protein regime, yields demixing and crystallization curves in good agreement with experimental protein-rich/protein-poor and solubility envelopes. The dependence of cloud and solubility points temperature of the model on the ionic strength is also investigated. Our findings highlight the minimal assumptions on the properties of the microscopic interaction sufficient for a satisfactory reproduction of the phase diagram topology of globular protein solutions.Comment: 17 pages, 8 figures, Proc. of Conference "Structural Arrest Transitions in Colloidal Systems with Short-Range Attractions", Messina (ITALY) 17-20 December 200

Mycobacterium tuberculosis Drives Expansion of Low-Density Neutrophils Equipped With Regulatory Activities

In human tuberculosis (TB) neutrophils represent the most commonly infected phagocyte but their role in protection and pathology is highly contradictory. Moreover, a subset of low-density neutrophils (LDNs) has been identified in TB, but their functions remain unclear. Here, we have analyzed total neutrophils and their low-density and normal-density (NDNs) subsets in patients with active TB disease, in terms of frequency, phenotype, functional features, and gene expression signature. Full-blood counts from Healthy Donors (H.D.), Latent TB infected, active TB, and cured TB patients were performed. Frequency, phenotype, burst activity, and suppressor T cell activity of the two different subsets were assessed by flow cytometry while NETosis and phagocytosis were evaluated by confocal microscopy. Expression analysis was performed by using the semi-quantitative RT-PCR array technology. Elevated numbers of total neutrophils and a high neutrophil/lymphocyte ratio distinguished patients with active TB from all the other groups. PBMCs of patients with active TB disease contained elevated percentages of LDNs compared with those of H.D., with an increased expression of CD66b, CD33, CD15, and CD16 compared to NDNs. Transcriptomic analysis of LDNs and NDNs purified from the peripheral blood of TB patients identified 12 genes differentially expressed: CCL5, CCR5, CD4, IL10, LYZ, and STAT4 were upregulated, while CXCL8, IFNAR1, NFKB1A, STAT1, TICAM1, and TNF were downregulated in LDNs, as compared to NDNs. Differently than NDNs, LDNs failed to phagocyte live Mycobacterium tuberculosis (M. tuberculosis) bacilli, to make oxidative burst and NETosis, but caused significant suppression of antigen-specific and polyclonal T cell proliferation which was partially mediated by IL-10. These insights add a little dowel of knowledge in understanding the pathogenesis of human TB

Using the Process Digital Twin as a tool for companies to evaluate the Return on Investment of manufacturing automation

The fourth industrial revolution is gaining momentum, but still lacks full realization. Several studies suggest that many companies around the world have begun the digital transformation undertaking, but most are still far from full adoption and yet fail to see the full economic potential, being stuck in what has been called "pilot purgatory”. Digitalization is largely recognized as an accelerator and enabler for full automation in manufacturing, but companies are still struggling to assess the return on investment and the impact on operational performance indicators. Therefore, companies, especially SMEs characterized by dynamic, high-value, high-mix, and low-volume contexts, are reluctant to invest further. By incorporating simulation, data analytics and behavioral models, digital twins may also be used to support automation solutions ramp-up, demonstrate their impact evaluation, usage scenarios, eliminating the need for physical prototypes, reducing development time, and improving quality. Few forward-thinking companies are pursuing the digital transformation path, while the majority are clipping the wings of a transformation that is essential for a sustainable manufacturing. This paper describes a theoretical approach to exploit the digital twin technology to gather insights towards a realistic economical assessment of full automation solutions, to back and encourage investments to realize the potential of the digital manufacturing transformation. The approach is being tested under the European Union’s Horizon 2020 research and innovation program under grant agreement No. 958363, which provides an opportunity to assess how the various components of the method are constructed, how complex they are, and what level of effort is required, using a practical example

Ab initio study of the vapour-liquid critical point of a symmetrical binary fluid mixture

A microscopic approach to the investigation of the behaviour of a symmetrical binary fluid mixture in the vicinity of the vapour-liquid critical point is proposed. It is shown that the problem can be reduced to the calculation of the partition function of a 3D Ising model in an external field. For a square-well symmetrical binary mixture we calculate the parameters of the critical point as functions of the microscopic parameter r measuring the relative strength of interactions between the particles of dissimilar and similar species. The calculations are performed at intermediate ($\lambda=1.5$) and moderately long ($\lambda=2.0$) intermolecular potential ranges. The obtained results agree well with the ones of computer simulations.Comment: 14 pages, Latex2e, 5 eps-figures included, submitted to J.Phys:Cond.Ma

Theoretical description of phase coexistence in model C60

We have investigated the phase diagram of the Girifalco model of C60 fullerene in the framework provided by the MHNC and the SCOZA liquid state theories, and by a Perturbation Theory (PT), for the free energy of the solid phase. We present an extended assessment of such theories as set against a recent Monte Carlo study of the same model [D. Costa et al, J. Chem. Phys. 118:304 (2003)]. We have compared the theoretical predictions with the corresponding simulation results for several thermodynamic properties. Then we have determined the phase diagram of the model, by using either the SCOZA, or the MHNC, or the PT predictions for one of the coexisting phases, and the simulation data for the other phase, in order to separately ascertain the accuracy of each theory. It turns out that the overall appearance of the phase portrait is reproduced fairly well by all theories, with remarkable accuracy as for the melting line and the solid-vapor equilibrium. The MHNC and SCOZA results for the liquid-vapor coexistence, as well as for the corresponding critical points, are quite accurate. All results are discussed in terms of the basic assumptions underlying each theory. We have selected the MHNC for the fluid and the first-order PT for the solid phase, as the most accurate tools to investigate the phase behavior of the model in terms of purely theoretical approaches. The overall results appear as a robust benchmark for further theoretical investigations on higher order C(n>60) fullerenes, as well as on other fullerene-related materials, whose description can be based on a modelization similar to that adopted in this work.Comment: RevTeX4, 15 pages, 7 figures; submitted to Phys. Rev.