Acyclovir (ACV) has been commonly used as an antiviral for decades. Although the crystal structure of the commercial form, a 3:2 ACV/water solvate, has been known since 1980s, investigation into the structure of anhydrous ACV has been limited. Here, we report the characterization of four anhydrous forms of ACV and a new hydrate in addition to the known hydrate. Two of the anhydrous forms appear as small needles and are stable to air exposure, whereas the third form is morphologically similar but quickly absorbs water from the atmosphere and converts back to the commercial form. The high-temperature modification is achieved by heating anhydrous form I above 180°C. The crystal structures of anhydrous form I and a novel hydrate are reported for the first time.

The size of nanocrystals provides a limitation on dislocation activity and associated stress-induced deformation. Dislocation-mediated plastic deformation is expected to become inactive below a critical particle size, which has been proposed to be between 10 and 30 nanometers according to computer simulations and transmission electron microscopy analysis. However, deformation experiments at high pressure on polycrystalline nickel suggest that dislocation activity is still operative in 3-nanometer crystals. Substantial texturing is observed at pressures above 3.0 gigapascals for 500-nanometer nickel and at greater than 11.0 gigapascals for 20-nanometer nickel. Surprisingly, texturing is also seen in 3-nanometer nickel when compressed above 18.5 gigapascals. The observations of pressure-promoted texturing indicate that under high external pressures, dislocation activity can be extended down to a few-nanometers-length scale.

The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy [1][2][3][4]. By suitable design of surface structure [5], composition [6] and passivation [2] it is possible, in principle, to prepare nanocrystals in structures inaccessible to bulk materials [7]. However, few realizations of such extreme size-dependent behavior exist [8]. Here we show with molecular dynamics computer simulation that in a model of CdSe/ZnS core/shell nanocrystals the core high pressure structure can be made metastable under ambient conditions by tuning the thickness of the shell. In nanocrystals with thick shells, we furthermore observe a wurtzite to NiAs transformation, which does not occur in the pure bulk materials. These phenomena are linked to a fundamental change in the atomistic transformation mechanism from heterogenous nucleation at the surface to homogenous nucleation in the crystal core. Our results suggest a new route towards expanding the range of available nanoscale materials.

Bis(5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrilyl)acetylene, a derivative of the highly polymorphic compound 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY) that possesses two chromophores electronically coupled through a triple bond, was found to be trimorphic. Structural data for two of these forms indicates that symmetry is maintained in one structure and broken in the other leading to spontaneous differentiation of the methylthiophenecarbonitrile units. This study contributes to the mounting evidence that ROY and its derivatives are particularly prone to polymorphism.

Significance The plastic deformation of nanomaterials has long been wrapped in mystery. Grain rotation is suggested to be a dominant mechanism of plastic deformation for ultrafine nanomaterials. However, the in situ observation of grain rotation has been made possible only for coarse-grained materials. Here we report the in situ high-pressure detection of grain rotation at the nanoscale. The surprising observation is that the texture strength of the same-sized platinum drops rapidly with decreasing grain size of the nickel medium, indicating that more active grain rotation occurs in the smaller nickel nanocrystals. Insight into these processes provides a better understanding of the plastic deformation of nanomaterials at a few-nanometer length scale.