Picture water droplets

Developing mathematical theories of the physical world: Open Access research on fluid dynamics from Strathclyde

Strathprints makes available Open Access scholarly outputs by Strathclyde's Department of Mathematics & Statistics, where continuum mechanics and industrial mathematics is a specialism. Such research seeks to understand fluid dynamics, among many other related areas such as liquid crystals and droplet evaporation.

The Department of Mathematics & Statistics also demonstrates expertise in population modelling & epidemiology, stochastic analysis, applied analysis and scientific computing. Access world leading mathematical and statistical Open Access research!

Explore all Strathclyde Open Access research...

A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate

Antoniadis, Constantinos D and D'Oria, Emiliana and Karamertzanis, Panagiotis G and Tocher, Derek A and Florence, Alastair J and Price, Sarah L. and Jones, Alan G (2010) A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate. Chirality, 22 (4). pp. 447-455.

Full text not available in this repository. Request a copy from the Strathclyde author


Following the computation of a lattice energy landscape which predicted that there should be more stable, denser forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate, crystallizations from a range of solvents were performed to search for other polymorphs and investigate the possibility that the known P4(1) structure could be a hydrate. Extensive crystallization experiments from a wide range of solvents gave fine needles or microcrystalline samples. A redetermination of the P4(1) structure by powder X-ray diffraction located all protons, and in conjunction with other experimental and computational evidence showed that the structure was anhydrous. Evidence for two additional forms was found as mixtures with form I. These include an orthorhombic form, possibly a Z' = 3 polymorph, and another as yet unidentified form obtained as a minor component from dichloromethane solution. However, both these forms appear to be metastable with respect to form I (P4(1)), which is therefore probably the most thermodynamically stable form that can be crystallized from solution under ambient conditions. This determination of the solid state behavior of the less readily crystallized member of the diastereomeric salt system (R)-1-phenylethylammonium-(R/S)-2-phenylbutyrate provides a challenge to the theoretical modeling to explain its ideal resolution behavior.