Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations.

Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water whereby two distinct liquid phases of different densities coexist. Analyzing long molecular dynamics simulations performed using deep neural-network force fields trained to accurate quantum mechanical data, we demonstrate that the low-density liquid phase displays a strong propensity toward spontaneous polarization, as witnessed by large and long-lived collective dipole fluctuations. Our findings suggest that the dynamical stability of the low-density phase, and hence the transition from high-density to low-density liquid, is triggered by a collective process involving an accumulation of rotational angular jumps, which could ignite large dipole fluctuations. This dynamical transition involves subtle changes in the electronic polarizability of water molecules which affects their rotational mobility within the two phases. These findings hold the potential for catalyzing activity in the search for dielectric-based probes of the putative second critical point.

Anesthesia for Endovascular Therapy for Stroke.

BACKGROUND: In patients with acute ischemic stroke, the standard of care is to perform intra-arterial endovascular thrombectomy in addition to intravenous thrombolysis. In this study, we investigated the different anesthetic techniques chosen for this procedure and clinical outcomes. METHODS: Patients undergoing endovascular procedures were divided into three groups. The first group consisted of patients who received general anesthesia, the second group underwent the procedure under conscious sedation and local anesthesia at the catheter insertion site, and lastly the third group included patients who received only local anesthesia at the catheter insertion site, without sedation. RESULTS: During the endovascular procedure, we did not notice significant differences in vital parameters, in particular the mean blood pressure (MAP) between patients treated with different types of anesthesia. Also, the duration of the revascularization did not show significant differences between the three groups. The main point is the absence of differences in terms of functional and clinical outcomes, using various scores as reference, such as the National Institutes of Health Stroke Scale (NIHSS) score at 7 days, NIHSS and Modified Rankin Scale (MRS) at time of discharge, and MRS after 3 months. These scores did not show significant differences in groups treated with different types of anesthesia. CONCLUSIONS: The rate of success of the revascularization procedure is almost overlapping between patients treated with conscious sedation and general anesthesia. In addition, we did not notice significant differences between groups in terms of functional and clinical outcomes. Considering the possible usefulness of applying conscious sedation, at OCSAE of Baggiovara, an internal protocol for conscious sedation was introduced to standardize the treatment in patients undergoing endovascular procedures.

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis.

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the probability distribution of the off-diagonal elements of a Wishart matrix, we develop a consistent and unbiased estimator for the Seebeck coefficient, whose statistical uncertainty can be arbitrarily reduced in the long-time limit. We assess the efficacy of our method by benchmarking it against extensive equilibrium molecular dynamics simulations conducted on molten CsF using empirical force fields. We then employ this procedure to calculate the Seebeck coefficient of molten NaCl, KCl, and LiCl using neural network force fields trained on ab initio data over a range of pressure-temperature conditions.

Growth and Redox Properties of Boron on Al(111): Competing Affinities in the Case of Honeycomb AlB2.

The complexity of the geometric and electronic structure of boron allotropes is associated with the multicentric bonding character and the consequent B polymorphism. When growth is limited to two-dimensions (2D), the structural and electronic confinement yields the borophenes family, where the interaction with the templating substrate actually determines the stability of inequivalent boron phases. We report here a detailed study of the growth of the honeycomb AlB2 phase on Al(111), followed by an investigation of its oxidation and reduction properties. By means of a combined experimental and theoretical approach, we show that the structure of the B/Al interface is affected by the complex interplay between B, Al, and common reactive agents like oxygen and hydrogen. While kinetic effects associated with diffusion and strain release influence the AlB2 growth in vacuo, Al, B, O, and H chemical affinities determine its redox behavior. Reduction with atomic hydrogen involves the B layer and yields an ordered honeycomb borophane H/AlB2 phase. Instead, oxidation takes place at the Al interface, giving origin to buried and 1D surface aluminum oxide phases.

From borophene polymorphs towards a single honeycomb borophane phase: reduction of hexagonal boron layers on Al(111).

The recent interest in characterizing 2D boron polymorphs has led to claims of the first stabilization of a honeycomb phase with conical Dirac-like electron dispersion. However, the synthesis of chemically stable, single, and homogeneous 2D boron phases still represents a significant experimental challenge. This is ascribed to the intrinsic boron electronic configuration that, at variance with carbon, leads to the formation of multi-center covalent bonds. External charge compensation by substrate-induced doping can steer the geometry of the layer, both in the buckling and in the density of B vacancies, like in the case of the recently achieved stabilization of honeycomb boron layers on Al(111). The price to pay is however a strong boron-support interaction, resulting in general in a limiting kinetic hindrance with respect to the synthesis of homogenous single phases. In the specific case of Al(111) an AlB2 layer is known to form at the surface, quite far from a desirable quasi-freestanding borophene monolayer and at variance with graphene, which can be easily synthesized in an almost freestanding configuration e.g. on Ir(111). We provide here evidence for the (reversible) formation of well-ordered honeycomb borophane upon hydrogenation of the honeycomb boron phase on Al(111).

Heat conductivity from energy-density fluctuations.

We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations, thus avoiding the need to devise an analytical expression for the macroscopic energy flux. The implementation of this method requires the evaluation of the long-wavelength and low-frequency limits of a suitably defined correlation function, which we perform using a combination of recently-introduced cepstral-analysis and Bayesian extrapolation techniques. Our methodology is demonstrated against standard current-based Green-Kubo results for liquid argon and water, and solid amorphous Silica, and compared with a recently proposed similar technique, which utilizes mass-density, instead of energy-density, fluctuations.

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics.

The application of a temperature gradient to an extended system generates an electromotive force that induces an electric current in conductors and macroscopic polarization in insulators. The ratio of the electromotive force to the temperature difference, usually referred to as the Seebeck coefficient, is often computed using nonequilibrium techniques, such as nonequilibrium molecular dynamics (NEMD). In this article, we argue that thermo-polarization effects in insulating fluids can be conveniently treated by standard equilibrium thermodynamics and devise a protocol─based on a combination of equilibrium molecular dynamics and Bayesian inference methods─that allows one to compute the Seebeck coefficient in these systems along with a rigorous estimate of the resulting statistical accuracy. The application of our methodology to liquid SPC/E water results in good agreement with previous studies─based on more elaborate NEMD simulations─and in a more reliable estimate of the statistical accuracy of the results.

Relationship between BDNF and oxytocin.

Converging, albeit scattered data mainly gathered in animals indicate that the neurotrophin brain-derived neurotrophic factor (BDNF) and the nonapeptide oxytocin (OT) interact in a cooperative way. Data in humans are really limited and indirect. Therefore, the aim of the present study was to explore the possible existence of a link between OT and BDNF in humans, by means of two peripheral markers, the platelet-poor-plasmatic-BDNF (PPP-BDNF) and the platelet BDNF (PLT-BDNF) and OT levels. Twenty-six young healthy controls of both sexes who volunteered for the study were included in the study. Fifty ml of peripheral venous blood were drawn from one-night fasting subjects between 8.00 and 9.00 a.m. The BDNF and OT assays were carried out according to common methods. Comparisons for continuous variables were performed by the Student's t-test for variables that follow a normal distribution, and by the Wilcoxon-Mann-Whitney test for variables not normally distributed. The correlations between biological markers were explored by calculating the Pearson's correlation coefficient or Spearman's rank correlation. The results showed that PLT-BDNF (pg/mg proteins, mean ± SD) and PPP-BDNF (pg/ml, mean ± SD) were 1546 ± 1844 and 10111 ± 1892, respectively. The OT levels (pg/ml, mean ± SD) were 13.92 ± 4.54. The OT levels were significantly higher in women than in men. The Spearman's analysis revealed a statistically significant and negative correlation between OT levels and PLT-BDNF (R = -0.543, p = 0.004). The findings of this study highlight the presence of a significant and negative correlation between OT and PLT-BDNF in a small group of healthy controls of both sexes. In any case, despite all the limits of peripheral biomarkers, they suggest that this reciprocal influence might have a downstream homeostatic function dampening one activity when the other is activated or no longer necessary, maybe at the level of the stress and/or immune systems.

Self-interaction and transport of solvated electrons in molten salts.

The dynamics of (few) electrons dissolved in an ionic fluid-as when a small amount of metal is added to a solution while upholding its electronic insulation-manifests interesting properties that can be ascribed to nontrivial topological features of particle transport (e.g., Thouless' pumps). In the adiabatic regime, the charge distribution and the dynamics of these dissolved electrons are uniquely determined by the nuclear configuration. Yet, their localization into effective potential wells and their diffusivity are dictated by how the self-interaction is modeled. In this article, we investigate the role of self-interaction in the description of the localization and transport properties of dissolved electrons in non-stoichiometric molten salts. Although the account for the exact (Fock) exchange strongly localizes the dissolved electrons, decreasing their tunneling probability and diffusivity, we show that the dynamics of the ions and of the dissolved electrons are largely uncorrelated, irrespective of the degree to which the electron self-interaction is treated and in accordance with topological arguments.

Quantum ESPRESSO: One Further Step toward the Exascale.

We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations based on plane waves, pseudopotentials, and density-functional theory. We highlight the recent developments in the porting to GPUs of the main codes, using an approach based on OpenACC and CUDA Fortran offloading. We describe, in particular, the results achieved on linear-response codes, which are one of the distinctive features of the Quantum ESPRESSO suite. We also present extensive performance benchmarks on different GPU-accelerated architectures for the main codes of the suite.

Sex matters: The impact of oxytocin on healthy conditions and psychiatric disorders.

Oxytocin (OT) is involved in the regulation of physiological processes and emotional states, with increasing evidence for its beneficial actions being mediated by the autonomic and immune systems. Growing evidence suggests that OT plays a role in the pathophysiology of different psychiatric disorders. Given the limited information in humans the aim of this study was to retrospectively explore plasma OT levels in psychiatric patients, particularly focusing on sex-related differences, as compared with healthy controls. The patients studied here were divided into three groups diagnosed with obsessive-compulsive disorder (OCD), post-traumatic stress disorder (PTSD) or major depressive disorder (MDD). Plasma OT levels were significantly different between healthy men and women, with the latter showing higher values, while none of the three psychiatric groups showed sex-related differences in the parameters measured here. The intergroup analyses showed that the OT levels were significantly higher in OCD, lower in PTSD and even more reduced in MDD patients than in healthy subjects. These differences were also confirmed when gender was considered, with the exception of PTSD men, in whom OT levels were similar to those of healthy men. The present results indicated that OT levels were higher amongst healthy women than men, while a sex difference was less apparent or reversed in psychiatric patients. Reductions in sex differences in psychopathologies may be related to differential vulnerabilities in processes associated with basic adaptive and social functions.

Cytokine mass balance levels in donation after circulatory death donors using hemoadsorption: Case series report.

The use of hemadsorption has been purposed to reduce cytokine levels during the reperfusion phase during donation after circulatory death (DCD) programs. This paper aims to describe a cases series of the inflammatory cytokine levels before and after hemadsorption during normothermic reperfusion in DCD donors of liver and kidneys. In this observational pilot paper, we describe 8 DCD donors of liver or kidneys in our center from the year 2018 to 2019. All DCD donor subjects had similar age, were younger than 60 years, without evident critical conditions, no liver or kidney dysfunction known, and they presented with poor neurological outcomes instrumentally and clinically documented. We observed in our patients an interesting reduction of IL-10 and TNF-α levels during the normothermic reperfusion with hemadsorption. We transplanted all livers and kidneys from DCD donors without significant compliances.

The complex interactions among serotonin, insulin, leptin, and glycolipid metabolic parameters in human obesity.

OBJECTIVE: To provide evidence to the link between serotonin (5-HT), energy metabolism, and the human obese phenotype, the present study investigated the binding and function of the platelet 5-HT transporter (SERT), in relation to circulating insulin, leptin, and glycolipid metabolic parameters. METHODS: Seventy-four drug-free subjects were recruited on the basis of divergent body mass index (BMIs) (16.5-54.8 Kg/m2). All subjects were tested for their blood glycolipid profile together with platelet [3H]-paroxetine ([3H]-Par) binding and [3H]-5-HT reuptake measurements from April 1st to June 30th, 2019. RESULTS: The [3H]-Par Bmax (fmol/mg proteins) was progressively reduced with increasing BMIs (P < .001), without changes in affinity. Moreover, Bmax was negatively correlated with BMI, waist/hip circumferences (W/HC), triglycerides (TD), glucose, insulin, and leptin, while positively with high-density lipoprotein (HDL) cholesterol (P < .01). The reduction of 5-HT uptake rate (Vmax, pmol/min/109 platelets) among BMI groups was not statistically significant, but Vmax negatively correlated with leptin and uptake affinity values (P < .05). Besides, [3H]-Par affinity values positively correlated with glycemia and TD, while [3H]-5-HT reuptake affinity with glycemia only (P < .05). Finally, these correlations were specific of obese subjects, while, from multiple linear-regression analysis conducted on all subjects, insulin (P = .006) resulting negatively related to Bmax independently from BMI. CONCLUSIONS: Present findings suggest the presence of a possible alteration of insulin/5-HT/leptin axis in obesity, differentially impinging the density, function, and/or affinity of the platelet SERT, as a result of complex appetite/reward-related interactions between the brain, gut, pancreatic islets, and adipose tissue. Furthermore, they support the foremost cooperation of peptides and 5-HT in maintaining energy homeostasis.

Invariance principles in the theory and computation of transport coefficients.

ABSTRACT: In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transported (energy, momentum, mass, charge). The first such principle, gauge invariance, allows one to define a quantum adiabatic energy current from density-functional theory, from which the heat conductivity can be uniquely defined and computed using equilibrium ab initio molecular dynamics. When combined with a novel topological definition of atomic oxidation states, gauge invariance also sheds new light onto the mechanisms of charge transport in ionic conductors. The second principle, convective invariance, allows one to extend the analysis to multi-component systems. These invariance principles can be combined with new spectral analysis methods for the current time series to be fed into the Green-Kubo formula to obtain accurate estimates of transport coefficients from relatively short molecular dynamics simulations.

Decreased Plasma Oxytocin Levels in Patients With PTSD.

INTRODUCTION: Although the pathophysiology of post-traumatic stress disorder (PTSD) is still unclear, growing preclinical evidences suggest that oxytocin (OT), a pleiotropic hormone, is possibly involved. However, direct studies on OT levels or clinical trials with this exogenous hormone in patients with PTSD led to inconsistent findings. Therefore, the aim of the present study was at exploring and comparing the plasma OT levels in a group of patients with PTSD and matched healthy subjects as the control group. MATERIALS AND METHODS: Twenty-six outpatients (13 men, 13 women, mean age: 40.3 ± 11.5 years) suffering from PTSD, according to the Diagnostic and Statistical Manual for Mental Disorders, fifth edition (DSM-5), and 26 healthy subjects (13 men, 13 women, mean age: 43.8 ± 12.7 years) were included. The patients were assessed through the structured clinical interview for DSM-5 research version, patient edition (SCID-I/P), and the Impact for Event Scale revised (IES-R). All fasting subjects underwent three venous blood samples for the subsequent oxytocin radioimmunoassay. We used unpaired Student's t-test to assess OT levels and the intergroup difference of demographic characteristics, while anxiety, avoidance, and hyperarousal scores were compared among groups adjusting for the effect of gender and age by means of analysis of covariance (ANCOVA). The correlations between different variables were investigated by Pearson's method. RESULTS: The most common traumatic events of patients with PTSD were the following: severe car accident, physical violence, sexual violence, sudden death of a loved one, and natural disaster. The IES total score was 55 ± 15. Student's t-test revealed that the patients showed significantly lower OT levels (mean ± SD, pg/ml) than healthy control subjects (4.37 ± 1.61 vs 5.64 ± 2.17, p < 0.001). We detected no correlation between the IES total score, subscales, or single items and OT plasma levels. Again, no difference between men and women was detected in the patients' group, while healthy control women showed higher OT levels than men. DISCUSSION: Our study, while reporting the presence of decreased plasma OT levels in outpatients with PTSD of both sexes, as compared with healthy control subjects, would support the possible involvement of OT in the pathophysiology of PTSD. However, given the complexity of the clinical picture, future investigations are necessary to better deepen the role and level of OT in PTSD.

Discovery of a natural cyan blue: A unique food-sourced anthocyanin could replace synthetic brilliant blue.

The color of food is critical to the food and beverage industries, as it influences many properties beyond eye-pleasing visuals including flavor, safety, and nutritional value. Blue is one of the rarest colors in nature's food palette-especially a cyan blue-giving scientists few sources for natural blue food colorants. Finding a natural cyan blue dye equivalent to FD&C Blue No. 1 remains an industry-wide challenge and the subject of several research programs worldwide. Computational simulations and large-array spectroscopic techniques were used to determine the 3D chemical structure, color expression, and stability of this previously uncharacterized cyan blue anthocyanin-based colorant. Synthetic biology and computational protein design tools were leveraged to develop an enzymatic transformation of red cabbage anthocyanins into the desired anthocyanin. More broadly, this research demonstrates the power of a multidisciplinary strategy to solve a long-standing challenge in the food industry.

Inflammatory and metabolic markers in patients with mood disorders.

OBJECTIVES: An increasing bulk of data underlined that mood disorders show alterations that are not confined to the brain, but involve several other systems. The aim of this retrospective study was to explore metabolic/inflammatory profiles, blood pressure, and BMI in patients affected by bipolar disorders (BDs) to better understand the role of peripheral biomarkers in mood disorders. METHODS: Different metabolic/inflammatory parameters and clinical characteristics were evaluated in 97 BD inpatients from Sicily, a southern Italian region, and compared with normative values from the same area. RESULTS: No difference was detected between the assessed parameters and the normative values, or between treated and untreated patients. Interestingly, the mean acid uric levels were at the lowest extreme of the normative values, with men showing higher concentrations than women. CONCLUSIONS: No metabolic nor inflammatory alterations emerged in BD patients, even if when obese. A possible explanation might be due to their geographical origin, with culinary traditions based on the Mediterranean diet. Therefore, it would be interesting to ascertain whether such a diet might improve the metabolic impairment often associated with mood disorders. Again, the routine assessment of different clinical/chemistry parameters might be helpful to improve the diagnostic stratification and the personalised treatment.

Cariprazine as a therapeutic option for schizophrenia: a drug evaluation.

Introduction: Schizophrenia is a very disabling condition that may result in a significant impairment of individual, professional, and social adjustments. Antipsychotics (APs), the first-line treatment for schizophrenia, in many cases modify the course of the disease, by reducing the institutionalization risk, at the price of severe and invalidating side effects. Cariprazine is one of the latest second-generation APs (SGAs) acting as a partial agonist of type 2 and 3 dopamine receptors, which was recently approved for the treatment of adult schizophrenia.Areas covered: The authors provide a critical review and commentary on the currently available data on the effectiveness and tolerability of cariprazine in schizophrenic patients, with a particular focus on its specific target symptoms.Expert opinion: Cariprazine appears significantly effective on both acute and maintenance treatment of schizophrenia, and in improving positive, negative, and cognitive symptoms, slightly more than other SGAs. It shows a good safety and tolerability profile, with akathisia being its most common side effect. Although further independent studies are needed to clarify its precise advantages over other SGAs, cariprazine seems a promising compound not only in schizophrenia, but also in a broad range of psychiatric conditions, including perhaps bipolar and addictive disorders.

Characteristics of Internet Use amongst Italian University Students.

BACKGROUND: Problematic Internet use (PIU), that may be defined as the inability to control one's use of Internet with negative consequences in daily life, is an emerging problem involving primarily, but not only young generations. Different studies have shown that students are particularly vulnerable to PIU. Given the paucity of information on PIU in our country, the aim of this paper was at investigating the characteristics of PIU amongst Italian University students. SUBJECTS AND METHODS: A self-assessment questionnaire, referred by the acronym QUNT ("Questionario sull'Utilizzo delle Nuove Tecnologie"), composed by 101 items grouped together to identify a series of factors, was developed and sent through e-mail invitation to several students from three Italian Universities. RESULTS: The returned questionnaires were 3324, out of a total of 51,304 sent, with no difference between the two sexes. On the contrary, the distribution of the QUNT factors was different in the two sexes, in people living alone and in overweight subjects. Men resulted to be more involved in online recreational activities, whereas women seemed more attracted to instant messaging and generally to social networks. PIU was significantly more present in men than women. The comparisons of QUNT factor scores in the four BMI categories showed that the greater the BMI the greater the score of some factors. CONCLUSIONS: The findings of the present study indicate that the use of Internet through new technologies may exceed its real utility amongst Italian university student, with some sex-related differences. Men seem more prone to use Internet for passing time and women for social relationships. Men are also at risk of developing PIU. Again, Internet use might be a basic vulnerability factor of increasing weight gain and obesity amongst young people.

Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations.

The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat and charge transport properties of their internal layers. The thermal and electric conductivities of different phases of water (liquid, solid, and super-ionic) occurring in the interior of ice giant planets, such as Uranus or Neptune, are evaluated from equilibrium ab initio molecular dynamics, leveraging recent progresses in the theory and data analysis of transport in extended systems. The implications of our findings on the evolution models of the ice giants are briefly discussed.