Effect of Oxygen and Nitrogen Sparging during Grape Fermentation on Volatile Sulphur Compounds

Elemental sulphur is a common fungicide applied in vineyards before harvest, and has been found toincrease the production of desirable polyfunctional mercaptans, but also H2S and unwanted reductivesulphur aroma compounds. This paper investigates the effectiveness of oxygen and nitrogen sparging,applied during fermentation, on the removal of volatile sulphur compounds in Sauvignon blanc wines.Increasing the amount of elemental sulphur added to grapes after pressing, from nil to 10 to 100 mg/L,led to an increase in the formation of 3-mercaptohexanol (3MH), of 3-mercaptohexyl acetate (3MHA) forthe 10 mg/L additions only, and of some unwanted reductive compounds. Few changes were observed inthe concentrations of aroma compounds when the juices were sparged with nitrogen during fermentation.Additions of oxygen during fermentation led to some decrease in the concentration of polyfunctionalmercaptans for the 10 mg/L sulphur additions, but did not significantly remove reductive aroma compounds.Few differences were observed in the concentration of wine phenolics or of further wine aroma familieswith any of the treatments

Does Social Media Use Increase Depressive Symptoms? A Reverse Causation Perspective

According to the World Health Organization (1), 264 million individuals worldwide suffer from depression—a condition characterized by feelings of low self-worth, impaired concentration, and disturbed sleep, among various other maladaptive symptoms (2). Adolescents between 13 and 18 years of age are also vulnerable (3), with a 52% increase in the prevalence of depression among adolescents from 2005 to 2017 (4). Depression is tied to many serious problems including failure to complete education, higher unplanned parenthood rates, poorer interpersonal relations, and heightened risk of substance abuse and suicidality (5–7).Published versionThis research was supported by the Ministry of Education Academy Research Fund Tier 1, awarded to AH by Singapore Management University (20-C242-SMU-001)

Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions

We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au/ BDT/Au junctions, the hydrogen atom, bound by a dative bond to the Sulfur, is energetically non-dissociative after the interface formation. The calculated conductance and junction breakdown forces of H-non-dissociative Au/BDT/Au devices are consistent with the experimental values, while the H-dissociated devices, with the interface governed by typical covalent bonding, give conductance more than an order of magnitude larger. By examining the scattering states that traverse the junctions, we have revealed that mechanical and electric properties of a junction have strong correlation with the bonding configuration. This work clearly demonstrates that the interfacial details, rather than previously believed many-body effects, is of vital importance for correctly predicting equilibrium conductance of molecular junctions; and manifests that the interfacial contact must be carefully understood for investigating quantum transport properties of molecular nanoelectronics.Comment: 18 pages, 6 figures, 2 tables, to be appeared in Frontiers of Physics 9(6), 780 (2014

Strong polarization-induced reduction of addition energies in single-molecule nanojunctions

We address polarization-induced renormalization of molecular levels in solid-state based single-molecule transistors and focus on an organic conjugate molecule where a surprisingly large reduction of the addition energy has been observed. We have developed a scheme that combines a self-consistent solution of a quantum chemical calculation with a realistic description of the screening environment. Our results indeed show a large reduction, and we explain this to be a consequence of both (a) a reduction of the electrostatic molecular charging energy and (b) polarization induced level shifts of the HOMO and LUMO levels. Finally, we calculate the charge stability diagram and explain at a qualitative level general features observed experimentally.Comment: 9 pages, 5 figure

Highly Conducting pi-Conjugated Molecular Junctions Covalently Bonded to Gold Electrodes

We measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated with trimethyltin end groups that cleave off in situ resulting in formation of a direct covalent sigma bond between the carbon backbone and the gold metal electrodes. The molecular carbon backbone used in this study consist of a conjugated pi-system that has one terminal methylene group on each end, which bonds to the electrodes, achieving large electronic coupling of the electrodes to the pi-system. The junctions formed with the prototypical example of 1,4-dimethylenebenzene show a conductance approaching one conductance quantum (G0 = 2e2/h). Junctions formed with methylene terminated oligophenyls with two to four phenyl units show a hundred-fold increase in conductance compared with junctions formed with amine-linked oligophenyls. The conduction mechanism for these longer oligophenyls is tunneling as they exhibit an exponential dependence of conductance with oligomer length. In addition, density functional theory based calculations for the Au-xylylene-Au junction show near-resonant transmission with a cross-over to tunneling for the longer oligomers.Comment: Accepted to the Journal of the American Chemical Society as a Communication

Kinetic Monte Carlo Simulation of Strained Heteroepitaxial Growth with Intermixing

An efficient method for the simulation of strained heteroepitaxial growth with intermixing using kinetic Monte Carlo is presented. The model used is based on a solid-on-solid bond counting formulation in which elastic effects are incorporated using a ball and spring model. While idealized, this model nevertheless captures many aspects of heteroepitaxial growth, including nucleation, surface diffusion, and long range effects due elastic interaction. The algorithm combines a fast evaluation of the elastic displacement field with an efficient implementation of a rejection-reduced kinetic Monte Carlo based on using upper bounds for the rates. The former is achieved by using a multigrid method for global updates of the displacement field and an expanding box method for local updates. The simulations show the importance of intermixing on the growth of a strained film. Further the method is used to simulate the growth of self-assembled stacked quantum dots

First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes

We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a single molecule is attached to two metallic zigzag graphene nanoribbons (ZGNRs) via highly transparent contacts. Such contacts make possible injection of evanescent wavefunctions from ZGNRs, so that their overlap within the molecular region generates a peak in the electronic transmission. Additionally, the spatial symmetry properties of the transverse propagating states in the ZGNR electrodes suppress hole-like contributions to the thermopower. Thus optimized thermopower, together with diminished phonon conductance through a ZGNR/molecule/ZGNR inhomogeneous structure, yields the thermoelectric figure of merit ZT~0.5 at room temperature and 0.5<ZT<2.5 below liquid nitrogen temperature. The reliance on evanescent mode transport and symmetry of propagating states in the electrodes makes the electronic-transport-determined power factor in this class of devices largely insensitive to the type of sufficiently short conjugated organic molecule, which we demonstrate by showing that both 18-annulene and C10 molecule sandwiched by the two ZGNR electrodes yield similar thermopower. Thus, one can search for molecules that will further reduce the phonon thermal conductance (in the denominator of ZT) while keeping the electronic power factor (in the nominator of ZT) optimized. We also show how often employed Brenner empirical interatomic potential for hydrocarbon systems fails to describe phonon transport in our single-molecule nanojunctions when contrasted with first-principles results obtained via NEGF-DFT methodology.Comment: 20 pages, 6 figures; mini-review article prepared for the special issue of the Journal of Computational Electronics on "Simulation of Thermal, Thermoelectric, and Electrothermal Phenomena in Nanostructures", edited by I. Knezevic and Z. Aksamij

Effect of central and non-central frequency components on the quality of damage imaging

Accurate image reconstruction of damage through Lamb wave diffraction tomography (LWDT) requires substantial information of scatter field. This can be achieved using transducer network to collect the scatter field data. However, this requires a large number of transducers that creates logistical constraints for the practical applications of the technique. Various methods have been developed to improve the practicability of LWDT. One of the main approaches is to employ data at multiple frequencies within the bandwidth of the excitation signal. The objective of this study is to investigate the performance of using the data at non-central frequencies to reconstruct the damage image using LWDT. This provides an understanding on the influence of data at each individual frequency in the damage image reconstruction.In this paper, a series of numerical case studies with consideration of different damage sizes and shapes are carried out. Different non-central frequencies data is used to reconstruct the damage image. The results show that using the data at different non-central frequencies leads to different qualities of the reconstructed damage images. The quality of these reconstructed damage images are then compared to investigate the information contained of the data at each individual frequency. The study shows that the non-central frequencies data can provide additional information in the damage image reconstruction. Overall, the results of this study provide insights into the influences of the data at different frequencies, which is essential to advance the developments of the LWDT.Gnana Teja Pudipeddi, Ching-Tai Ng, Andrei Kotouso