Crystal structure of 3-benzoyl-2-[(5-bromo-2-Hydroxy-3-methoxybenzylidene)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene

In the cyclo­hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)]. The ring has a half-chair conformation for both the major and minor components. The dihedral angles between the mean plane of the thio­phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively. The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°. In the mol­ecule, there is an O-H...N hydrogen bond forming an S(6) ring motif. In the crystal, mol­ecules are linked via C-H...O hydrogen bonds, forming chains parallel to [100].Publisher PDFPeer reviewe

Construction of the free energy landscape by the density functional theory

On the basis of the density functional theory, we give a clear definition of the free energy landscape. To show the usefulness of the definition, we construct the free energy landscape for rearrangement of atoms in an FCC crystal of hard spheres. In this description, the cooperatively rearranging region (CRR) is clealy related to the hard spheres involved in the saddle between two adjacent basins. A new concept of the simultaneously rearranging region (SRR) emerges naturally as spheres defined by the difference between two adjacent basins. We show that the SRR and the CRR can be determined explicitly from the free energylandscape.Comment: 11 pages, 3 figures, submitted to J. Chem. Phy

Glass Transition of Hard Sphere Systems: Molecular Dynamics and Density Functional Theory

The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to provide the data to produce the density field for the DFT on the other hand. Energy landscape analysis based on the DFT shows that there appears a metastable (local) free energy minimum representing an amorphous state as the density is increased. This state turns out to become stable, compared with the uniform liquid, at some density, around which we also observe sharp slowing down of the $alpha$ relaxation in MD simulations.Comment: 5 pages, 5 figure

On the elliptical flow in asymmetric collisions and nuclear equation of state

We here present the results of elliptical flow for the collision of different asymmetric nuclei (10Ne20 +13 Al27, 18Ar40 +21 Sc45, 30Zn64 +28 Ni58, 36Kr86 +41 Nb93) by using the Quantum Molecular Dynamics (QMD) model. General features of elliptical flow are investigated with the help of theoretical simulations. The simulations are performed at different beam energies between 40 and 105 MeV/nucleon. A significant change can be seen from in-plane to out-of-plane elliptical flow of different fragments with incident energy. A comparison with experimental data is also made. Further, we predict, for the first time that, elliptical flow for different kind of fragments follow power law dependence ? C(Atot)? for asymmetric systems

The influence of structure on the elastic, optical and dielectric properties of nematic phases formed from bent-core molecules

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Initialization and Readout of Spin Chains for Quantum Information Transport

Linear chains of spins acting as quantum wires are a promising approach to achieve scalable quantum information processors. Nuclear spins in apatite crystals provide an ideal test-bed for the experimental study of quantum information transport, as they closely emulate a one-dimensional spin chain. Nuclear Magnetic Resonance techniques can be used to drive the spin chain dynamics and probe the accompanying transport mechanisms. Here we demonstrate initialization and readout capabilities in these spin chains, even in the absence of single-spin addressability. These control schemes enable preparing desired states for quantum information transport and probing their evolution under the transport Hamiltonian. We further optimize the control schemes by a detailed analysis of $^{19}$F NMR lineshape

Report 14: Online community involvement in COVID-19 research & outbreak response: early insights from a UK perspective

The Patient Experience Research Centre (PERC) at Imperial College London is developing research to explore and understand people’s views about, experiences of and behavioural responses to the outbreak in the UK and elsewhere. To guide that effort and to help inform COVID-19 research and responses more broadly - for example in mathematical modelling and policy - PERC launched an online community involvement initiative that sought rapid, early insight from members of the public and aimed to establish a network for ongoing community engagement. Priority areas for COVID-19 research Vaccine development was considered the most urgent research priority for many respondents. Social studies exploring the public’s experiences, risk perceptions and behaviours during this outbreak were necessary and important according to 95% of the respondents. Such research could: Improve the way the current outbreak response is planned and implemented; Improve the way information and guidance is provided to and understood by the public; Optimise the support provided to communities and vulnerable groups; and Improve future outbreak preparedness. Other recommended areas of research included: Understanding the role of the media in influencing how people react and respond; Furthering our basic understanding of the virus – how it spreads, who it affects the most and why, and whether people achieve and maintain immunity after being infected; Critiquing the UK’s response to the pandemic against that of other countries; and Ensuring lessons can be learnt from this outbreak to better equip us for future outbreaks, and public health emergencies in general. Key unmet needs amongst communities The main challenges described by respondents were ineffective communication, including access to information and information overload; and conflicting guidance and misinformation. Respondents’ described feelings of concern, confusion and, in some cases, panic as a result of these communication and information challenges. Others shared their frustration that there was nowhere to post their concerns or questions. In addition, respondents expressed a need for more detailed and bespoke practical guidance about their risk and how best to prepare and protect themselves and their loved ones. Almost half (47%) wanted to hear about the latest research on the virus, and 45% wanted a dedicated internet portal where they could access the latest information and trusted guidance. Making information more accessible to different communities, including those who are not online and those who have English as a second language was also highlighted as a priority

Toward Eco-centric, Earth-as-School, and Love-based Curriculum and Learning: Example of a graduate course

This article puts forward love, care, and reverence for all people and our nonhuman kin as the center of posthumanist education. Opening our spiritual eye and building intimate relationships with nature and with all elements of the universe is envisioned as part of a schooling or post-schooling experience; our body, heart and spirit, along with our mind, is an essential part of learning. The article describes the experiences of students taking a graduate level course focusing on global climate change and education at a university in the United States. We use the course as an example to explore what posthumanist education entails. In this qualitative study, students taking the course, along with the faculty designing and teaching the course, describe the course curriculum and pedagogies and reflect on the course’s impact on them. Data sources include the syllabus, students’ reflection papers, nature contact journals, final projects, art works, and group conversations. Although situated in North America, the article is rich with international perspectives as student authors came from six different countries. The article posits that posthumanist education must be eco-centric and love-based, engaging students’ whole being to feel for and love Mother Nature. Keywords: curriculum, education, nature, posthumanism, climate change, higher education, teaching and learning, contemplative pedagogies, spirituality &nbsp

A Polygenic Score for Type 2 Diabetes Risk is Associated with Both the Acute and Sustained Response to Sulfonylureas

There is a limited understanding of how genetic loci associated with glycemic traits and type 2 diabetes (T2D) influence the response to antidiabetic medications. Polygenic scores provide increasing power to detect patterns of disease predisposition that might benefit from a targeted pharmacologic intervention. In the Study to Understand the Genetics of the Acute Response to Metformin and Glipizide in Humans (SUGAR-MGH), we constructed weighted polygenic scores using known genome-wide significant associations for T2D, fasting glucose, and fasting insulin, comprising 65, 43, and 13 single nucleotide polymorphisms, respectively. Multiple linear regression tested for associations between scores and glycemic traits as well as pharmacodynamic end points, adjusting for age, sex, race, and BMI. A higher T2D score was nominally associated with a shorter time to insulin peak, greater glucose area over the curve, shorter time to glucose trough, and steeper slope to glucose trough after glipizide. In replication, a higher T2D score was associated with a greater 1-year hemoglobin A(1c) reduction to sulfonylureas in the Genetics of Diabetes Audit and Research in Tayside Scotland (GoDARTS) study (P = 0.02). Our findings suggest that individuals with a higher genetic burden for T2D experience a greater acute and sustained response to sulfonylureas