An investigation into the effect of particle platyness on the strength of granular materials using the discrete element method

It has long been recognised that the macroscopic mechanical behaviour of a granular material depends, to differing extents, on micro-mechanical properties such as the particle size distribution, the particle shape, the inter-particle friction angle and the particle strength. However, a systematic investigation of some of these effects is still lacking. In this paper we focus on particle shape, which is one of the fundamental characteristics of a granular material. We build on previous work that used the axes of an equivalent scalene ellipsoid to characterise particle form, one of the three aspects that define particle shape. (The other two being angularity and roughness.) We use DEM simulations to investigate the effect of particle form, and in particular of particle platyness, on the friction angle of a granular material at critical state. It is found that a deviation of particle shape from that of a sphere leads to higher angles of friction; quantities such as fabric, average rates of particle rotation and interparticle sliding are used to provide insights into the underlying micromechanics

On the Application of Strong Magnetic Fields during Organic Crystal Growth

We investigate the effect of crystal growth within a magnetic field for three polymorphic pharmaceuticals, using an experiment where the magnetic field can be varied in strength without altering other crystallization conditions. In the case of carbamazepine, fields above 0.6 T produce metastable form I, and for flufenamic acid, there is an increased propensity to crystallize metastable form I around 1 T. In contrast, the magnetic field has no effect on the crystallization of mefenamic acid, a closely related molecule. The growth of the metastable β polymorph of coronene within a magnetic field at ambient temperature is difficult to reproduce but has been seen as a minor component, consistent with this transformation to the more stable form being facile, depending on the particle size. Calculations of the diamagnetic susceptibility tensors of the polymorphs and their morphologies provide semiquantitative estimates of how the diamagnetic susceptibilities of crystallites differ between polymorphs and explain why mefenamic acid crystallization is unaffected. As the onset of crystallization of carbamazepine and coronene, as defined by changes in turbidity, occur at lower temperatures and hence greater supersaturations in certain ranges of magnetic field strength, this suggests that the field causes precipitation of the metastable form through Ostwald’s rule of stages

Synthesis of porous high-temperature superconductors via a melamine formaldehyde sacrificial template

Nanostructured high-temperature superconductors YBa(2)Cu(3)O(6+δ) and Bi(2)Sr(2)CaCu(2)O(8+δ) were synthesised using a melamine formaldehyde sponge as a sacrificial template, via three solution-based approaches. In the case of YBa(2)Cu(3)O(6+δ), a modified Pechini method produced a material with a superconducting transition at 92 K and a specific surface area of 4.22 m(2) g(−1). Further analysis with Hg porosimetry determined that the sponge exhibited a porosity of 82%. In the case of Bi(2)Sr(2)CaCu(2)O(8+δ), this method produced a material that exhibited superconductivity at 86 K with a specific surface area of 9.62 m(2) g(−1). Hg-porosimetry determined that the BSCCO sponge exhibited a porosity of 78%

Color Differences Highlight Concomitant Polymorphism of Chalcones

The meta- and para-nitro isomers of (E)-3′-dimethylamino-nitrochalcone (Gm8m and Gm8p) are shown to exhibit concomitant color polymorphism, with Gm8m appearing as yellow (P2_{1}/c) or orange (P1̅) crystals and Gm8p appearing as red (P2_{1}/n) or black (P2_{1}/c) crystals. Each of the polymorphs was characterized optically via UV–vis spectroscopy, and their thermal behavior was characterized via differential scanning calorimetry and low-temperature powder X-ray diffraction. To assess the effect of molecular configuration and crystal packing on the colors of crystals of the different polymorphs, time dependent density functional theory (ωB97x) calculations were carried out on isolated molecules, dimers, stacks, and small clusters cut from the crystal structures of the four polymorphs. The calculated color comes from several excitations and is affected by conformation and most intermolecular contacts within the crystal, with the color differences between polymorphs mainly being due to the differences in the π–π stacking. The visual differences between these related polymorphic systems make them particularly useful for studying polymorph behavior such as phase transitions and concomitant polymorph growth

Structure determination, thermal stability and dissolution rate of 6-indomethacin

The structure solution of the δ-polymorph of indomethacin was obtained using three-dimensional electron diffraction. This form shows a significantly enhanced dissolution rate compared with the more common and better studied α- and γ-polymorphs, indicating better biopharmaceutical properties for medicinal applications. The structure was solved in non-centrosymmetric space group P21 and comprises two molecules in the asymmetric unit. Packing and molecule conformation closely resemble indomethacin methyl ester and indomethacin methanol solvate. Knowledge of the structure allowed the rational interpretation of spectroscopic IR and Raman data for δ-polymorph and a tentative interpretation for still unsolved indomethacin polymorphs. Finally, we observed a solid–solid transition from δ-polymorph to α-polymorph that can be driven by similarities in molecular conformation

Low temperature magneto-morphological characterisation of coronene and the resolution of previously observed unexplained phenomena

The polyaromatic hydrocarbon coronene has been the molecule of choice for understanding the physical properties of graphene for over a decade. The modelling of the latter by the former was considered to be valid, as since it was first synthesised in 1932, the physical behaviour of coronene has been determined extremely accurately. We recently discovered however, an unforeseen polymorph of coronene, which exists as an enantiotrope with the previously observed crystal structure. Using low-temperature magnetisation and crystallographic measurements, we show here for the first time that the electronic and magnetic properties of coronene depend directly on the temperature at which it is observed, with hysteretic behaviour exhibited between 300 K and 100 K. Furthermore we determine that this behaviour is a direct result of the appearance and disappearance of the newly-discovered polymorph during thermal cycling. Our results not only highlight the need for theoretical models of graphene to take into account this anomalous behaviour at low temperatures, but also explain puzzling experimental observations of coronene dating back over 40 years

Interview with Paul Selzer

Paul Selzer, a computational chemist at Novartis (Basel, Switzerland), has been part of the computational medicinal chemistry field for over 20 years. Prior to joining Novartis in 1999, Selzer gained his PhD in computational chemistry from the University of Erlangen-Nuremberg (Erlangen, Germany) before working as a postdoctoral researcher. Selzer has authored a number of high-impact publications in the field and in this interview with Future Medicinal Chemistry, discusses some of the pressing issues in the computational medicinal chemistry arena, current work being conducted by the research group at Novartis, and more. Interview conducted by James Potticary, Assistant Commissioning Edito

An investigation into the effect of particle platyness on the strength of granular materials using the discrete element method

It has long been recognised that the macroscopic mechanical behaviour of a granular material depends, to differing extents, on micro-mechanical properties such as the particle size distribution, the particle shape, the inter-particle friction angle and the particle strength. However, a systematic investigation of some of these effects is still lacking. In this paper we focus on particle shape, which is one of the fundamental characteristics of a granular material. We build on previous work that used the axes of an equivalent scalene ellipsoid to characterise particle form, one of the three aspects that define particle shape. (The other two being angularity and roughness.) We use DEM simulations to investigate the effect of particle form, and in particular of particle platyness, on the friction angle of a granular material at critical state. It is found that a deviation of particle shape from that of a sphere leads to higher angles of friction; quantities such as fabric, average rates of particle rotation and interparticle sliding are used to provide insights into the underlying micromechanics