Generation of defects and disorder from deeply quenching a liquid to form a solid

We show how deeply quenching a liquid to temperatures where it is linearly unstable and the crystal is the equilibrium phase often produces crystalline structures with defects and disorder. As the solid phase advances into the liquid phase, the modulations in the density distribution created behind the advancing solidification front do not necessarily have a wavelength that is the same as the equilibrium crystal lattice spacing. This is because in a deep enough quench the front propagation is governed by linear processes, but the crystal lattice spacing is determined by nonlinear terms. The wavelength mismatch can result in significant disorder behind the front that may or may not persist in the latter stage dynamics. We support these observations by presenting results from dynamical density functional theory calculations for simple one- and two-component two-dimensional systems of soft core particles.Comment: 25 pages, 11 figure

Dynamic density functional study of a driven colloidal particle in polymer solutions

The Dynamic Density Functional (DDF) theory and standard Brownian dynamics simulations (BDS) are used to study the drifting effects of a colloidal particle in a polymer solution, both for ideal and interacting polymers. The structure of the stationary density distributions and the total induced current are analyzed for different drifting rates. We find good agreement with the BDS, which gives support to the assumptions of the DDF theory. The qualitative aspect of the density distribution are discussed and compared to recent results for driven colloids in one-dimensional channels and to analytical expansions for the ideal solution limit

The Occurrence and Infectivity of Arbuscular Mycorrhizal Fungi in Inoculated and Uninoculated Rhizosphere Soils of Two-year-old Commercial Grapevines

Arbuscular mycorrhizal (AM) fungal populations present in the rhizosphere of vine roots in the vineyards of a commercial farm in the Stellenbosch Region were investigated using microscopic analyses. AM root colonisation levels of between 70% and 90% were found in both grapevine roots that were previously artificially inoculated with commercial AM inocula, and in uninoculated (control) grapevine roots. The AM fungal isolates in the rhizosphere soil, identified using morphological criteria, belonged to the genera Acaulospora, Gigaspora, Glomus, Sclerocystis and Scutellospora.  The majority of species found was not present in the commercial inocula and was either indigenous to the vineyard or originated from the nursery where the vines were obtained. Isolates of Glomus and Acaulospora appeared to be the most abundant. The AM fungal species occurred at a soil phosphorus (P) concentration of up to 80 mg/kg P and a soil pH (KCl) that ranged between 5.63 and 6.10. Total spore counts ranged between 1 000 and 3 779 spores/100 g dry soil. In accordance with literature, lower spore concentrations were recorded for the heavier soil types with no cover crop system, compared with the sandy soil type on which cover crops were sown annually

Dynamical density functional theory for the evaporation of droplets of nanoparticle suspension

We develop a lattice gas model for the drying of droplets of a nanoparticle suspension on a planar surface, using dynamical density functional theory (DDFT) to describe the time evolution of the solvent and nanoparticle density profiles. The DDFT assumes a diffusive dynamics but does not include the advective hydrodynamics of the solvent, so the model is relevant to highly viscous or near to equilibrium systems. Nonetheless, we see an equivalent of the coffee-ring stain effect, but in the present model it occurs for thermodynamic rather the fluid-mechanical reasons. The model incorporates the effect of phase separation and vertical density variations within the droplet and the consequence of these on the nanoparticle deposition pattern on the surface. We show how to include the effect of slip or no-slip at the surface and how this is related to the receding contact angle. We also determine how the equilibrium contact angle depends on the microscopic interaction parameters.Comment: 35 pages, 10 figure

Assertion-based proof checking of Chang-Roberts leader election in PVS

We report a case study in automated incremental assertion-based proof checking with PVS. Given an annotated distributed algorithm, our tool ProPar generates the proof obligations for partial correctness, plus a proof script per obligation. ProPar then lets PVS attempt to discharge all obligations by running the proof scripts. The Chang-Roberts algorithm elects a leader on a unidirectional ring with unique identities. With ProPar, we check its correctness with a very high degree of automation: over 90% of the proof obligations is discharged automatically. This case study underlines the feasibility of the approach and is, to the best of our knowledge, the first verification of the Chang-Roberts algorithm for arbitrary ring size in a proof checker

ADV measurements of blockage flow effects near a model jacket in waves and current

Design standards for drag loading on offshore jacket structures do not presently account for the reduction in forces arising from flow blockage effects in the event of combined waves and current. This force reduction is believed to originate in reduced mean flow velocity through the jacket, but this has never been directly measured. To address this, we conducted physical-model tests which measured the flow adjacent to a jacket structure in combined waves and in-line currents using acoustic Doppler velocimeters. Results confirm a dramatic reduction in the mean flow velocity up-wave and down-wave of a model jacket in waves and current, far greater than the flow reduction observed in current alone. These results unambiguously confirm the significant additional blockage (and hence reduction in structural loads) not captured in current offshore design standards

Validation of four-dimensional flow cardiovascular magnetic resonance for aortic stenosis assessment

The management of patients with aortic stenosis (AS) crucially depends on accurate diagnosis. The main aim of this study were to validate the four-dimensional flow (4D flow) cardiovascular magnetic resonance (CMR) methods for AS assessment. Eighteen patients with clinically severe AS were recruited. All patients had pre-valve intervention 6MWT, echocardiography and CMR with 4D flow. Of these, ten patients had a surgical valve replacement, and eight patients had successful transcatheter aortic valve implantation (TAVI). TAVI patients had invasive pressure gradient assessments. A repeat assessment was performed at 3–4 months to assess the remodelling response. The peak pressure gradient by 4D flow was comparable to an invasive pressure gradient (54 ± 26 mmHG vs 50 ± 34 mmHg, P = 0.67). However, Doppler yielded significantly higher pressure gradient compared to invasive assessment (61 ± 32 mmHG vs 50 ± 34 mmHg, P = 0.0002). 6MWT was associated with 4D flow CMR derived pressure gradient (r = −0.45, P = 0.01) and EOA (r = 0.54, P < 0.01) but only with Doppler EOA (r = 0.45, P = 0.01). Left ventricular mass regression was better associated with 4D flow derived pressure gradient change (r = 0.64, P = 0.04). 4D flow CMR offers an alternative method for non-invasive assessment of AS. In addition, 4D flow derived valve metrics have a superior association to prognostically relevant 6MWT and LV mass regression than echocardiography

Hard-Sphere Fluids in Contact with Curved Substrates

The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of radii of the curved walls and densities of the hard-sphere fluid. Particular attention is paid to investigate the curvature dependence and the possible existence of a contribution to $\gamma$ that is proportional to the logarithm of the radius of curvature. Moreover, by treating the curved wall as a second component at infinite dilution we provide an analytical expression for the surface tension of a hard-sphere fluid close to arbitrary hard convex walls. The agreement between the analytical expression and DFT is good. Our results show no signs for the existence of a logarithmic term in the curvature dependence of $\gamma$.Comment: 15 pages, 6 figure

Structural Requirements for Dihydrobenzoxazepinone Anthelmintics: Actions against Medically Important and Model Parasites: Trichuris muris, Brugia malayi, Heligmosomoides polygyrus, and Schistosoma mansoni

Nine hundred million people are infected with the soil-transmitted helminths Ascaris lumbricoides (roundworm), hookworm, and Trichuris trichiura (whipworm). However, low single-dose cure rates of the benzimidazole drugs, the mainstay of preventative chemotherapy for whipworm, together with parasite drug resistance, mean that current approaches may not be able to eliminate morbidity from trichuriasis. We are seeking to develop new anthelmintic drugs specifically with activity against whipworm as a priority and previously identified a hit series of dihydrobenzoxazepinone (DHB) compounds that block motility of ex vivo Trichuris muris. Here, we report a systematic investigation of the structure–activity relationship of the anthelmintic activity of DHB compounds. We synthesized 47 analogues, which allowed us to define features of the molecules essential for anthelmintic action as well as broadening the chemotype by identification of dihydrobenzoquinolinones (DBQs) with anthelmintic activity. We investigated the activity of these compounds against other parasitic nematodes, identifying DHB compounds with activity against Brugia malayi and Heligmosomoides polygyrus. We also demonstrated activity of DHB compounds against the trematode Schistosoma mansoni, a parasite that causes schistosomiasis. These results demonstrate the potential of DHB and DBQ compounds for further development as broad-spectrum anthelmintics

Towards a grapho-phonologically parsed corpus of medieval Scots:Database design and technical solutions

This paper presents a newly constructed corpus of sound-to-spelling mappings in medieval Scots, which stems from the work of the From Inglis to Scots (FITS) project. We have developed a systematic approach to the relationships between individual spellings and proposed sound values, and recorded these mutual links in a relational database. In this paper, we introduce the theoretical underpinnings of sound-to-spelling and spelling-to-sound mappings, and show how a Scots root morpheme undergoes grapho-phonological parsing, the analytical procedure that is employed to break down spelling sequences into sound units. We explain the data collection and annotation for the FITS Corpus (Alcorn et al., forthcoming), drawing attention to the extensive meta-data which accompany each analysed unit of spelling and sound. The database records grammatical and lexical information about the root, the positional arrangement of segments within the root, labels for the nuclei, vowels and consonants, the morphological context, and extra-linguistic detail of the text a given root was taken from (date, place and text type). With this wealth of information, the FITS corpus is capable of answering complex queries about the sound and spelling systems of medieval Scots. We also suggest how our methodology can be transferred to other non-standardised spelling systems