From functional food to medicinal product: Systematic approach in analysis of polyphenolics from propolis and wine

In the last decade we have been working on standardization of propolis extract and determination of active constituents of wine those are rich in polyphenolics and have nutritional as well as therapeutic value. Here we are summarizing our results and providing overview on systematic approach how to analyse natural products rich in flavonoids and phenolic acids

Advances in Nuclear Data and Software Development for the HighNESS Project

The European Spallation Source, which is under construction in Lund, Sweden, aims to be the world’s brightest source of neutrons. During the first phase of construction, users will have access to a suite of 15 instruments, which will produce neutrons through a butterfly-shaped moderator system located above the spallation target. The HighNESS project, funded by the European Union Horizon 2020 program, has the goal of providing a new design for the second moderator, which will be situated below the spallation target and will be the most intense neutron source in the world. The new moderator will provide a higher intensity of neutrons in the cold, very cold, and ultracold energy regions, which will advance research in several areas of condensed matter and offer unique opportunities in fundamental physics. Work Package 2 of the HighNESS project is focused on supporting the design of the second moderator by providing nuclear data support for neutronics calculations and improving the accompanying physics software. This paper showcases recent advancements in NJOY + NCrystal, a tool for creating thermal neutron scattering–evaluated nuclear data files and continued work on nanodiamonds as advanced neutron reflectors

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a suffciently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code