Extraction of methyl xanthines and their UHPLC–DAD determination in consumable beverages used in Eastern province of Saudi Arabia

Coffee and tea are the most widely consumed beverages worldwide. However, the consumer may be unaware of the exact amount of methyl xanthine (MX, i.e. caffeine [C], theobromine [TB] and theophylline [TH]) consumed, as most of the products do not list the proper amounts. This may lead to serious risks including cardiovascular, kidney and stimulant effects. The aim of the study was to determine the MX amount in ready-to-use beverages (coffee and tea) collected from various outlets in the city of Al-Khobar, Saudi Arabia. Forty different samples of espresso, black coffee and red tea were collected. A fast, reliable and efficient UHPLC–DAD method was developed and validated for MX determination. Total lipids were extracted and fractionated in order to determine glycolipids, phospholipids and neutral lipids. The r² value for the method was 0.980–0.988 in a linearity range of 0.5–200 ppm. The range for MX (C [0.02–2.39 mg/ml], TB [0.00–0.10 mg/ml] and TH [0.00–0.004 mg/ml]) and total lipids was 1–5 g. The amount of glycolipids (3.1 g) was higher among the lipid fractions followed by phospholipids (1.8 g) and neutral lipids (0.25 g). In general, espresso beverages (20–30 ml) contained high amounts of MX whereas black coffee beverages contained high amount of lipids. Most of the beverages expressed C, TB, TH, lipids or their fractions; however, the product with high amounts of MX and lipids at the same time was espresso (brands Chemistry and Wogard). Although the MX and lipid levels in these beverages well below the allowed limits, care must still be taken, especially when using the beverages with high serving volumes (200–250 ml) or coffee prepared via the filter method i.e. black coffee, using a high temperature for a longer time.     

Uniqueness and existence of solutions for a singular system with nonlocal operator via perturbation method

In this work, we investigate the existence and the uniqueness of solutions for the nonlocal elliptic system involving a singular nonlinearity as follows: $$ \left\{\begin{array}{ll} (-\Delta_p)^su = a(x)|u|^{q-2}u +\frac{1-\alpha}{2-\alpha-\beta} c(x)|u|^{-\alpha}|v|^{1-\beta}, \quad \text{in }\Omega,\ (-\Delta_p)^s v= b(x)|v|^{q-2}v +\frac{1-\beta}{2-\alpha-\beta} c(x)|u|^{1-\alpha}|v|^{-\beta}, \quad \text{in }\Omega,\ u=v = 0 ,\;\;\mbox{ in }\,\mathbb{R}^N\setminus\Omega, \end{array} \right. $$ where $\Omega $ is a bounded domain in $\mathbb{R}^{n}$ with smooth boundary, $0<\alpha <1,$ $0<\beta <1,$ $2-\alpha -\beta 相似文献   

Theoretical investigation of Mn adsorbates aside self-organised Bi nanolines on hydrogenated Si(0 0 1) surface

We have theoretically investigated the atomic structure, magnetic behaviour, and electronic properties of Mn adsorbates on hydrogen passivated self-organised Bi nanolines on the Si(0 0 1)surface. It is found that the most stable geometry for monolayer (ML) coverage of Mn is just underneath the first Si(0 0 1) surface layer. The Mn atoms in the optimised configuration are seven-fold coordinated with their neighbouring Si atoms. Total energy calculations suggest that the Mn adsorbates form a degenerate state of ferromagnetic and anti-ferromagnetic lines parallel and adjacent to the self-assembled Bi lines. The density functional band structure calculation within the local-spin density approximation shows that the ferromagnetic system behaves like a metal in both spin channels. On the other side, the anti-ferromagnetic phase exhibits a half-metallic phenomenon with semiconducting character for the majority spin channel and semi-metallic character for the minority spin channel.     

Electronic and magnetic properties of Mn-doped ZnO: Total-energy calculations

Based on the spin generalized gradient approximation (σGGA) of the density functional theory (DFT), the structural, magnetic, and electronic properties of Mn-doped ZnO structure have thoroughly been investigated. It is found that the Mn atom prefers to substitute one of the Zn atoms, producing the energetically most stable configuration for the Mn-doped ZnO structure. Employing the Hubbard potential within the calculations suggests various changes and modifications to the structural, magnetic and electronic properties of the Mn-doped ZnO. Our calculations reveal that the local magnetic moment at the Mn site using the ordinary σGGA functional is 4.84 μ_B/Mn, which is smaller than that evaluated by including the Hubbard potential of 5.04 μ_B/Mn. Overall, the electronic band structure of the system, within the σGGA+U, is half-metallic, with metallic nature for the majority state and semiconducting nature for the minority state. Simulated scanning tunneling microscopy (STM) images for both unoccupied and occupied states indicate siginficant brightness on both Zn and Mn atoms and much brighter protrusions around the O atoms, respectively.     

Structural and electronic properties of H-passivated graphene

The atomic and electronic structures of graphane (hydrogen-passivated graphene) are theoretically investigated using the local density approximation (LDA) of the density functional theory (DFT) and the pseudopotential method. Our total energy calculations suggest that the chairlike configuration for graphane is more energetically stable than the boatlike and tablelike configurations by approximately 0.129 eV/cell and 0.655 eV/cell, respectively. Our calculations suggest that the LDA band gap of the chairlike structure is approximately 3.9 eV. The equilibrium geometry and the band structure of the chairlike conformer are investigated and compared with the available experimental and theoretical data. We further present total and partial charge density to reveal the orbital nature of the highest occupied and the lowest unoccupied states.     

First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface

Using the pseudopotential method and the local density approximation of density functional theory we have investigated the stability, atomic geometry, and electronic states for low-coverage Ca adsorbates on the Si(001) surface within the (2 × n) reconstructions with n = 2, 3, 4, 5. Our total energy calculations suggest that the (2 × 4) phase represents the most energetically stable structure with the Ca coverage of 0.375 ML. Within this structural model, each Ca atom is found to form a bridge with the inner two Si–Si dimers. The inner Si–Si dimers become elongated and symmetric (untilted). The band structure calculation indicates that the system is semiconducting with a small band gap. Significant amount of charge transfer from the Ca atoms to neighbouring Si atoms has been concluded by analysing the electronic charge density and simulation of scanning tunnelling microscopy images. The highest occupied and lowest unoccupied electronic states are found to arise from the inner and outer Si–Si dimer components, respectively.     

Remarks on Blow-Up Phenomena in p-Laplacian Heat Equation with Inhomogeneous Nonlinearity

We investigate the $p$-Laplace heat equation $u_t-\Delta_p u=ζ(t)f(u)$ in a bounded smooth domain. Using differential-inequality arguments, we prove blow-up results under suitable conditions on $ζ, f$, and the initial datum $u_0$. We also give an upper bound for the blow-up time in each case.     

Mechanical and corrosion behavior of amorphous and crystalline electroless Ni–W–P coatings

Two types of electroless Ni–W–P coatings: nanocrystalline with low P and amorphous with higher P content are investigated. Scanning probe microscopy is applied to study their morphology. Textured nanocrystalline coatings consist of coarse pyramids built of nanometer thick lamellas. The surface morphology of amorphous coatings is much finer and uniform. Nanohardness of all coatings depends on W content. Microhardness is increasing during the heat treatment up to 350 °C due to nickel phosphide precipitation affected by tungsten also. The wear resistance of nanocrystalline Ni–W–P coatings is much higher than that of amorphous in spite of the similar tungsten content in both. Lower corrosion resistance of amorphous Ni–W–P coatings is found by weight loss method during long-term immersion in 5 % NaCl. Electrochemical tests by potentiodynamic polarization curves in two model corrosion media—solutions of 0.5 M H₂SO₄ and 5 % NaCl—are performed. The corrosion of bi-layered Ni–W–P/Ni–P and Ni–W–P/Ni–Cu–P deposits on mild steel is also investigated. The results prove that an electroless Ni–W–P coating on mild steel extremely improves its mechanical and corrosion behavior. It is demonstrated that in addition to deposit’s structure and composition, the distribution and chemical state of alloy ingredients are also responsible for its properties.     

First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorption

Within the framework of the local density approximation (LDA) of the density functional theory (DFT) and the pseudopotential method, we have carried out ab initio calculations to investigate the structural and electronic properties of graphene upon the adsorption of benzene and naphthalene molecules. Our total-energy calculations suggest that, for both benzene and naphthalene adsorbed on graphene, the stack configuration is the most stable structure. The corresponding adsorption energies at different sites are estimated for both molecular adsorbates. The equilibrium parameters and the electronic band structure for the stable geometries have been calculated and compared with the available findings.