An ab initio supercell approach for high-harmonic generation in liquids

Many important ultrafast phenomena take place in the liquid phase. However, there is no practical theory to predict how liquids respond to intense light. Here, we propose an ab initio accurate method to study the non-perturbative interaction of intense pulses with a liquid target to investigate its high-harmonic emission. We consider the case of liquid water, but the method can be applied to any other liquid or amorphous system. The liquid water structure is reproduced using Car-Parrinello molecular dynamics simulations in a periodic supercell. Then, we employ real-time time-dependent density functional theory to evaluate the light-liquid interaction. We outline the practical numerical conditions to obtain a converged response. Also, we discuss the impact of nuclei ultrafast dynamics on the non-linear response of system. In addition, by considering two different ordered structures of ice, we show how harmonic emission responds to the loss of long-range order in liquid water

Ab Initio Cluster Approach for High Harmonic Generation in Liquids

High harmonic generation (HHG) takes place in all phases of matter. In gaseous atomic and molecular media, it has been extensively studied and is very well understood. In solids, research is ongoing, but a consensus is forming for the dominant microscopic HHG mechanisms. In liquids, on the other hand, no established theory yet exists, and approaches developed for gases and solids are generally inapplicable, hindering our current understanding. We develop here a powerful and reliable ab initio cluster-based approach for describing the nonlinear interactions between isotropic bulk liquids and intense laser pulses. The scheme is based on time-dependent density functional theory and utilizes several approximations that make it feasible yet accurate in realistic systems. We demonstrate our approach with HHG calculations in water, ammonia, and methane liquids and compare the characteristic response of polar and nonpolar liquids. We identify unique features in the HHG spectra of liquid methane that could be utilized for ultrafast spectroscopy of its chemical and physical properties, including a structural minimum at 15–17 eV that is associated solely with the liquid phase. Our results pave the way to accessible calculations of HHG in liquids and illustrate the unique nonlinear nature of liquid systems

Probing the low-energy electron-scattering dynamics in liquids with high-harmonic spectroscopy

High-harmonic spectroscopy (HHS) is a nonlinear all-optical technique with inherent attosecond temporal resolution, which has been applied successfully to a broad variety of systems in the gas phase and solid state. Here, we extend HHS to the liquid phase, and uncover the mechanism of high-harmonic generation (HHG) for this phase of matter. Studying HHG over a broad range of wavelengths and intensities, we show that the cut-off (Ec) is independent of the wavelength beyond a threshold intensity, and find that Ec is a characteristic property of the studied liquid. We explain these observations within an intuitive semi-classical model based on electron trajectories that are limited by scattering to a characteristic length, which is connected to the electron mean-free path. Our model is validated against rigorous multi-electron time-dependent density-functional theory calculations in, both, supercells of liquid water with periodic boundary conditions, and large clusters of a variety of liquids. These simulations confirm our interpretation and thereby clarify the mechanism of HHG in liquids. Our results demonstrate a new, all-optical access to effective mean-free paths of slow electrons (≤10 eV) in liquids, in a regime that is inaccessible to accurate calculations, but is critical for the understanding of radiation damage to living tissue. Our work also establishes the possibility of resolving sub-femtosecond electron dynamics in liquids, which offers a novel, all-optical approach to attosecond spectroscopy of chemical processes in their native liquid environment

Acylated ghrelin, growth hormone and IGF-1 levels in the cord blood of small for gestational age newborns

Background: Ghrelin is a pleiotropic hormone that regulates feeding and energy balance and stimulates growth hormone release. Ghrelin also exerts developmental and organizational effects during prenatal life. Objectives: The aim of this study was to determine ghrelin levels in cord blood of small for gestational age (SGA) infants and its association with GH (growth hormone) and IGF-1 levels (insulin-like growth factor-1). Methods: Cord blood sample was obtained from 31 SGA and 25 appropriate for gestational age (AGA) infants. Acylated ghrelin, GH, and IGF-1 levels were measured by enzyme-linked immunosorbent assay. Results: No significant differences were observed in ghrelin and GH concentrations between SGA and AGA infants. However, IGF-1 levels were significantly lower in SGA infants. Cord blood ghrelin was negatively correlated with the infants' birth weight (r = -0.33, P = 0.013); on the other hand, IGF-1 level was positively correlated with birth weight (r = 0.43, P = 0.002). Conclusions: IGF-1 has the most significant effect on intrauterine growth. Acylated ghrelin is detectable in cord blood and correlated with birth weight, suggesting a role in intrauterine development, but its level is not affected by intrauterine growth retardation. © 2016, Iranian Society of Pediatrics

VINYL: The VIrtual Neutron and x-raY Laboratory and its applications

Experiments conducted in large scientific research infrastructures, such as synchrotrons, free electron lasers and neutron sources become increasingly complex. Such experiments, often investigating complex physical systems, are usually performed under strict time limitations and may depend critically on experimental parameters. To prepare and analyze these complex experiments, a virtual laboratory which provides start-to-end simulation tools can help experimenters predict experimental results under real or close to real instrument conditions. As a part of the PaNOSC (Photon and Neutron Open Science Cloud) project, the VIrtual Neutron and x-raY Laboratory (VINYL) is designed to be a cloud service framework to implement start-to-end simulations for those scientific facilities. In this paper, we present an introduction of the virtual laboratory framework and discuss its applications to the design and optimization of experiment setups as well as the estimation of experimental artifacts in an X-ray experiment

The association of plasma levels of miR-34a and miR-149 with obesity and insulin resistance in obese children and adolescents

Context. MicroRNAs (miRNAs) are short noncoding RNAs involved in posttranscriptional regulation of gene expression that influence various cellular functions including glucose and lipid metabolism and adipocyte differentiation. Objective. The aim of this study was to evaluate the levels of miR-34a and miR-149 and their relationship with metabolic parameters in obese children and adolescents. Design. Seventy children and adolescents were enrolled in the study. Plasma levels of microRNAs were evaluated by real-time PCR using SYBR green and analyzed by �Ct method. Plasma concentrations of visfatin and insulin were measured by ELISA method. Glucose and lipid profile were determined colorimetrically. HOMA-IR was calculated and used as an index of insulin resistance (IR). Results. miR-34a was significantly lower in subjects with insulin resistance compared to obese children with normal insulin sensitivity. There was an inverse relationship between miR-34a levels and both insulin and HOMA-IR. On the other hand, miR-149 was significantly correlated with visfatin. There was no significant difference in miR-34a and miR-149 between obese and normal weight subjects. Conclusions. miR-34a is associated with insulin and HOMA-IR and thus seems to be involved in IR. miR-149 is inversely associated with visfatin levels which could be indicative of anti-inflammatory effect of this miRNA. © 2018, Acta Endocrinologica Foundation. All rights reserved