Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo

We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for phase I and phase II. We perform diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. We use density functional perturbation theory to compute phonon contribution in the free-energy calculations. Our DFT enthalpy-pressure phase diagram indicates that the $Pbca$ and $P2_1/c$ structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature $Pbca$ to $P2_1/c$ phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations show an estimate of 50.6$\pm$0.5 kJ/mol for crystalline benzene lattice energy

Chemical accuracy from quantum Monte Carlo for the Benzene Dimer

We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different van der Waals (vdW) functionals. In our QMC calculations, we use accurate correlated trial wave functions including three-body Jastrow factors, and backflow transformations. We consider two benzene molecules in the parallel displaced (PD) geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the CCSD(T)/CBS limit is -2.65(2) kcal/mol [E. Miliordos et al, J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.Comment: Accepted for publication in the Journal of Chemical Physics, Vol. 143, Issue 11, 201

The Effects of Storage on Germination Characteristics and Enzyme Activity of Sorghum Seeds

Seed moisture content (MC) and storage temperature are the most important factors affecting seed longevity and vigor. Exposure to warm, moist air is principally responsible for this. Proper storage and optimum seed moisture content can affect the grain quality significantly. The purpose of this study was to evaluate the different storage treatments on seed quality of sorghum. The seed materials were fresh without any storage period. For storage treatments, 3 seed moisture contents (6, 10, 14 %) were stored for 8 month in 0.5 L capacity sealed aluminum foil packet in 0.3 bar inside incubators set at 4 temperatures (5, 15, 25, 35 °C). After storage time, the higher the storage temperature, the lower was the grain quality of sorghum. The highest germination percentage, germination index, normal seedling percentage were achieved in control conditions (0 day of storage). Our results showed that increasing storage duration resulted higher reduction in germination characteristics. Also our results showed that, germination percentage, means time to germination, germination index, normal seedling percentage decrease significantly by storage. Enzyme activity decrease significantly by increased in storage

Seed Germination, Seedling Growth and Enzyme Activity of Wheat Seed Primed under Drought and Different Temperature Conditions

The study aimed was to determine the effects of drought stress (0, -4, -8, -12 bar) and osmopriming (-15 bar PEG 6000 for 15 at 24 h) on seed germination, seedling growth and enzyme activity at different temperatures were assessed in the laboratory for wheat. Results showed that the highest germination percentage (GP) (94.33%), normal seedling percentage (NSP) (92%), germination index (GI) (44.85) and seedling length (11.03 cm) were attained from osmo-priming in control conditions. Therefore, seed priming with PEG 6000 significantly (p≤ 0.01) increased germination characteristics as compared to the unprimed seeds under drought stress. Also, osmopriming increased catalase (CAT) and ascorbate peroxidase (APX) as compared to the unprimed

A Unified Transformation Framework for Studying Various Situations of Vertical/Oblique Drop Impact on Horizontal/Inclined Stationary/Moving Flat Surfaces

There are various situations of drop impact on solid surfaces widely occurred in natural phenomenon or used in different industrial applications. However, comparing and classifying these drop impact situations is not easy due to different states of the parameters affecting drop impact dynamics. In this article, a unified transformation framework is proposed to study various situations of vertical/oblique drop impact on horizontal/inclined stationary/moving flat surfaces with/without a crossflow. This simple framework consists of a coordinate with normal and tangential axes on a horizontal stationary surface. For each drop impact situation, the drop velocity, gravitational acceleration, possible induced flow due to the moving surface, and possible crossflow are transformed into the framework. Comparing the transformed versions of considered drop impact situations facilitates identification of their physical similarities/differences and determines which situations (and under what conditions) lead to identical results and can be used interchangeably. Although common situations of drop impact on moving surfaces (having tangential component of surface velocity) lead to asymmetric drop spreading, the possibility of symmetric drop spreading on moving surfaces is demonstrated and analyzed using the proposed transformation framework. This interesting possibility means that for related production lines or experimental setups, where symmetrical drop spreading is required, the surface does not need to be stationary. In such applications/setups, the use of moving surfaces (rather than stationary surfaces) can considerably accelerate the symmetric drop impact process. Our simulation results of several of the considered drop impact situations well confirm the facilities/predictions of the proposed transformation framework

A new framework for characterization of poroelastic materials using indentation

To characterize a poroelastic material, typically an indenter is pressed onto the surface of the material with a ramp of a finite approach velocity followed by a hold where the indenter displacement is kept constant This leads to deformation of the porous matrix, pressurization of the interstitial fluid and relaxation due to redistribution of fluid through the pores. In most studies the poroelastic properties, including elastic modulus, Poisson ratio and poroelastic diffusion coefficient, are extracted by assuming an instantaneous step indentation. However, exerting step like indentation is not experimentally possible and usually a ramp indentation with a finite approach velocity is applied. Moreover, the poroelastic relaxation time highly depends on the approach velocity in addition to the poroelastic diffusion coefficient and the contact area. Here, we extensively studied the effect of indentation velocity using finite element simulations which has enabled the formulation of a new framework based on a master curve that incorporates the finite rise time. To verify our novel framework, the poroelastic properties of two types of hydrogels were extracted experimentally using indentation tests at both macro and micro scales. Our new framework that is based on consideration of finite approach velocity is experimentally easy to implement and provides more accurate estimation of poroelastic properties

A qualitative study of the infant feeding beliefs and behaviours of mothers with low educational attainment

© 2016 Russell et al. Background: Infancy is an important period for the promotion of healthy eating, diet and weight. However little is known about how best to engage caregivers of infants in healthy eating programs. This is particularly true for caregivers, infants and children from socioeconomically disadvantaged backgrounds who experience greater rates of overweight and obesity yet are more challenging to reach in health programs. Behaviour change interventions targeting parent-infant feeding interactions are more likely to be effective if assumptions about what needs to change for the target behaviours to occur are identified. As such we explored the precursors of key obesity promoting infant feeding practices in mothers with low educational attainment. Methods: One-on-one semi-structured telephone interviews were developed around the Capability Opportunity Motivation Behaviour (COM-B) framework and applied to parental feeding practices associated with infant excess or healthy weight gain. The target behaviours and their competing alternatives were (a) initiating breastfeeding/formula feeding, (b) prolonging breastfeeding/replacing breast milk with formula, (c) best practice formula preparation/sub-optimal formula preparation, (d) delaying the introduction of solid foods until around six months of age/introducing solids earlier than four months of age, and (e) introducing healthy first foods/introducing unhealthy first foods, and (f) feeding to appetite/use of non-nutritive (i.e., feeding for reasons other than hunger) feeding. The participants' education level was used as the indicator of socioeconomic disadvantage. Two researchers independently undertook thematic analysis. Results: Participants were 29 mothers of infants aged 2-11 months. The COM-B elements of Social and Environmental Opportunity, Psychological Capability, and Reflective Motivation were the key elements identified as determinants of a mother's likelihood to adopt the healthy target behaviours although the relative importance of each of the COM-B factors varied with each of the target feeding behaviours. Conclusions: Interventions targeting healthy infant feeding practices should be tailored to the unique factors that may influence mothers' various feeding practices, taking into account motivational and social influences

Oscillatory neural networks underlying resting-state, attentional control and social cognition task conditions in children with ASD, ADHD and ASD+ADHD

Autism spectrum disorder (ASD) and attention-deficit/hyperactivity disorder (ADHD) are common and impairing neurodevelopmental disorders that frequently co-occur. The neurobiological mechanisms involved in ASD and ADHD are not fully understood. However, alterations in large-scale neural networks have been proposed as core deficits in both ASD and ADHD and may help to disentangle the neurobiological basis of these disorders and their co-occurrence. In this study, we examined similarities and differences in large-scale oscillatory neural networks between boys aged 8-13 years with ASD (n = 19), ADHD (n = 18), ASD + ADHD (n = 29) and typical development (Controls, n = 26). Oscillatory neural networks were computed using graph-theoretical methods from electroencephalographic (EEG) data collected during an eyes-open resting-state and attentional control and social cognition tasks in which we previously reported disorder-specific atypicalities in oscillatory power and event-related potentials (ERPs). We found that children with ASD showed significant hypoconnectivity in large-scale networks during all three task conditions compared to children without ASD. In contrast, children with ADHD showed significant hyperconnectivity in large-scale networks during the attentional control and social cognition tasks, but not during the resting-state, compared to children without ADHD. Children with co-occurring ASD + ADHD did not differ from children with ASD when paired with this group and vice versa when paired with the ADHD group, indicating that these children showed both ASD-like hypoconnectivity and ADHD-like hyperconnectivity. Our findings suggest that ASD and ADHD are associated with distinct alterations in large-scale oscillatory networks, and these atypicalities present together in children with both disorders. These alterations appear to be task-independent in ASD but task-related in ADHD, and may underlie other neurocognitive atypicalities in these disorders. [Abstract copyright: Copyright © 2019 Elsevier Ltd. All rights reserved.