Crosslinked lignin starch copolymer as a sustainable and thermally stable drilling fluid controller.

Fluid loss is a well-known challenge of drilling operations. In this work, a novel sustainable starch-lignin-based polymer was synthesized for possible use in drilling fluid applications. The X-ray photoelectron spectroscopy (XPS) analysis confirmed that kraft lignin was crosslinked with starch via ether covalent bonds.

Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies.

Substituents modulate reactions, but their effects are commonly described by using proxies to their functional group properties. Substituent descriptors from the quantum theory of atoms in molecules, which are true functional group properties, are related here to these proxies, which have historically had chemically relevant meaning. Due to the large number of descriptors, multivariate analysis is used to intuit their significance.

Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules.

Traditionally, substituents are described not by their intrinsic properties, but by their effect elsewhere in a molecule. However, the quantum theory of atoms in molecules (QTAIM) provides a route to intrinsic substituent descriptors. Ideally, these descriptors would exhibit minimal change as the local environment changes, and hence be considered transferable.

Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in molecules.

The quantum theory of atoms in molecules (QTAIM) provides a theoretical foundation to determine the properties of functional groups through additive atomic contributions. Many studies have used QTAIM in their analyses with a variety of electronic structure methods, but it is unknown if the properties measured using one model chemistry, the combination of the electronic structure method and basis set, can be compared to those measured by another. Here, we evaluate the sensitivity of QTAIM functional group and bond critical point properties using six functionals and seven basis sets.

Silicon Forms a Rich Diversity of Aliphatic Polyol Complexes in Aqueous Solution.

A detailed examination of aqueous Si complexation by alditols and aldonic acids was conducted using high-sensitivity Si NMR spectroscopy of isotopically enriched solutions combined with theoretical modeling. Contrary to previous thinking, we have established that aliphatic polyols do not require a pair of hydroxy groups to form hypercoordinated Si complexes, although formation constants may be orders of magnitude higher if they are present. Thirteen distinctly different molecular assemblages containing 4-, 5-, or 6-coordinate Si centers have been identified, with significant concentrations of 5-coordinate Si -ligand complex being detected even under biologically relevant solution conditions.

Isothiirane: A Molecular Structure Dilemma Resolved.

The electronic structure of molecules is routinely assessed using a number of methodologies including Bader's Quantum Theory of Atoms in Molecules (QTAIM) and Weinhold's Natural Bond Orbital/Natural Resonance Theory (NBO/NRT). Previously these methods were applied to the study of isothiirane; however, the results obtained were incongruous with one another: the QTAIM analysis suggested an acyclic structure while NRT indicated a cyclic structure. The previous results assume the NRT description to be correct despite limitations in the analysis, while Foroutan-Nejad et al.

Review of lattice results concerning low-energy particle physics: Flavour Lattice Averaging Group (FLAG).

We review lattice results related to pion, kaon, - and -meson physics with the aim of making them easily accessible to the particle-physics community. More specifically, we report on the determination of the light-quark masses, the form factor [Formula: see text], arising in the semileptonic [Formula: see text] transition at zero momentum transfer, as well as the decay constant ratio [Formula: see text] and its consequences for the CKM matrix elements [Formula: see text] and [Formula: see text]. Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of [Formula: see text] and [Formula: see text] Chiral Perturbation Theory.

Identification of a mammalian silicon transporter.

Silicon (Si) has long been known to play a major physiological and structural role in certain organisms, including diatoms, sponges, and many higher plants, leading to the recent identification of multiple proteins responsible for Si transport in a range of algal and plant species. In mammals, despite several convincing studies suggesting that silicon is an important factor in bone development and connective tissue health, there is a critical lack of understanding about the biochemical pathways that enable Si homeostasis. Here we report the identification of a mammalian efflux Si transporter, namely Slc34a2 (also termed NaPiIIb), a known sodium-phosphate cotransporter, which was upregulated in rat kidney following chronic dietary Si deprivation.

Rethinking the medical in the medical humanities.

To clinicians there are a number of striking features of the ever-evolving field of the medical humanities. The first is a perception of a predominantly unidirectional relationship between medicine and the humanities, generally in terms of what the arts and humanities have to offer medicine. The second is the portrayal of medical practice in terms of problems and negativities for which the medical humanities are seen to pose the solution rather than viewing medicine as an active and positive contributor to an interdisciplinary project.

Standard Model Prediction for Direct CP Violation in K→ππ Decay.

We report the first lattice QCD calculation of the complex kaon decay amplitude A_{0} with physical kinematics, using a 32³×64 lattice volume and a single lattice spacing a, with 1/a=1.3784(68) GeV. We find Re(A_{0})=4.

QCD phase transition with chiral quarks and physical quark masses.

We report on the first lattice calculation of the QCD phase transition using chiral fermions with physical quark masses. This calculation uses 2+1 quark flavors, spatial volumes between (4 fm)(3) and (11 fm)(3) and temperatures between 139 and 196 MeV. Each temperature is calculated at a single lattice spacing corresponding to a temporal Euclidean extent of N(t) = 8.

An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.

Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface.

Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect.

The use of graphene-based nanomaterials is being explored in the context of various biomedical applications. Here, we performed a molecular dynamics simulation of individual amino acids on graphene utilizing an empirical force field potential (Amber03). The accuracy of our force field method was verified by modeling the adsorption of amino acids on graphene in vacuum.

K→(ππ)(I=2) decay amplitude from lattice QCD.

We report on the first realistic ab initio calculation of a hadronic weak decay, that of the amplitude A(2) for a kaon to decay into two π mesons with isospin 2. We find ReA(2)=(1.436±0.

Inductive effect: a quantum theory of atoms in molecules perspective.

Substituent effects are ubiquitous in chemistry and the most fundamental is the inductive effect. In this study, the so-called inductive effect was probed in derivatives of bicyclo[1.1.

Expression of GFP can influence aging and climbing ability in Drosophila.

Green fluorescent protein (GFP) is widely used as a reporter transgene in a variety of organisms. Some of the advantages of using GFP include non-invasive visualization of biological events and/or tissues in live specimens and its benign nature. When GFP is expressed throughout the organism, in neurons and eyes, lifespan and climbing ability of flies are significantly decreased compared to similar crosses with a lacZ reporter.

η and η' mesons from lattice QCD.

The large mass of the ninth pseudoscalar meson, the η', is believed to arise from the combined effects of the axial anomaly and the gauge field topology present in QCD. We report a realistic, 2+1-flavor, lattice QCD calculation of the η and η' masses and mixing which confirms this picture. The physical eigenstates show small octet-singlet mixing with a mixing angle of θ=-14.

An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red.

A CIS and TD-DFT study using a polarizable continuum solvent model has been conducted to assess non-specific solvent effects on the spectral shifts in Nile Red (NR). The results in this paper show that the electronic band shifts of Nile Red are a consequence of both a field effect on the transition energy and an effect due to a solvent induced geometry change. The S0-->S1 transition experiences a large red-shift with increasing solvent polarity but is relatively insensitive to geometric change.

Neutral-kaon mixing from (2+1)-flavor domain-wall QCD.

We present the first results for neutral-kaon mixing using (2+1)-flavors of domain-wall fermions. A new approach is used to extrapolate to the physical up and down quark masses from our numerical studies with pion masses in the range 240-420 MeV; only SU(2)_{L}xSU(2)_{R} chiral symmetry is assumed and the kaon is not assumed to be light. Our main result is B_{K};{MS[over ]}(2 GeV)=0.

Characterizing nitrilimines with nuclear magnetic resonance spectroscopy. A theoretical study.

The 13C chemical shifts in selected nitrilimines, nitriles, acetylenes, allenes, and singlet carbenes have been calculated using density-functional theory [PBE0/6-311++G(2df,pd)] and the gauge including atomic orbital (GIAO) method. The effects of substitution on the 13C chemical shifts in nitrilimines, R1-CNN-R2, have been examined. The carbon nucleus is generally found to be deshielded by substituents in the order CH3 < NH2 < OH < F.

Density functional study of lithium hexamethyldisilazide (LiHMDS) complexes: effects of solvation and aggregation.

The title compound, lithium hexamethyldisilazide (LiHMDS), has been studied using modern quantum-chemical methods in the form of the B3LYP approach. Monomers, dimers, trimers, and tetramers, microsolvated with up to four THF molecules have been considered. The choice of model complex is seen to be important-for instance, the simpler water molecule is shown to be an inappropriate substitute for the THF solvent.

NMR quantum computing: applying theoretical methods to designing enhanced systems.

Density functional theory results for chemical shifts and spin-spin coupling constants are presented for compounds currently used in NMR quantum computing experiments. Specific design criteria were examined and numerical guidelines were assessed. Using a field strength of 7.

The electronic structure of nitrilimines revisited.

A combination of density-functional theory and natural resonance theory has been used to show that a complete description of the electronic structure of nitrilimines, R(1)CNNR(2), requires four resonance structures (propargylic, allenic, 1,3-dipolar and carbenic); appropriate substituents were shown to enhance the carbene character of nitrilimines to the point where they may be considered stable carbenes.

Lowest singlet and triplet potential energy surfaces of S2N2.

Forty four stationary points have been located on the lowest singlet and triplet potential energy surfaces of S(2)N(2). Ten minima and ten saddle points on the lowest singlet surface and eleven minima and thirteen saddle points on the lowest triplet surface were found. All saddle points were connected to minima or lower-order saddle points by following the intrinsic reaction coordinate.