McStas and Mantid integration

McStas and Mantid are two well established software frameworks within the neutron scattering community. McStas has been primarily used for simulating the neutron transport of instruments, while Mantid has been primarily used for data reduction. We report here the status of our work done on the interoperability between the instrument simulation software McStas and the data reduction software Mantid. This provides a demonstration of how to successfully link together two software that otherwise have been developed independently, and in particular here show how this has been achieved for an instrument simulation software and a data reduction software. This paper will also provide examples of some of the expected future enhanced analysis that can be achieved from combining accurate instrument and sample simulations with software for correcting raw data. In the case of this work for raw data collected at large scale neutron facilities.Comment: 17 pages, 12 figures, POSTPRINT with proofs of article submitted to Journal of Neutron Researc

Dynamical Accuracy of Water Models on Supercooling

Molecular dynamics (MD) simulations are commonly used to explore the structural and dynamical properties of supercooled bulk water in the so-called "no man\u27s land" (NML) (150-227 K), where crystallization occurs almost instantaneously. This approach has provided significant insight into experimentally inaccessible phenomena. In this paper, we compare the dynamics of simulations using one-, three-, and four-body water models to experimentally measured quasielastic neutron scattering spectra. We show that the agreement between simulated and experimental data becomes substantially worse with a decrease in temperature toward the deeply supercooled regime. It was found that it is mainly the nature of the local dynamics that is poorly reproduced, as opposed to the macroscopic properties such as the diffusion coefficient. This strongly implies that the molecular mechanism describing the water dynamics is poorly captured in the MD models, and simulated structural and dynamical properties of supercooled water in NML must be interpreted with care

Dynamical Accuracy of Water Models on Supercooling

Molecular dynamics (MD) simulations are commonly used to explore the structural and dynamical properties of supercooled bulk water in the so-called "no man\u27s land" (NML) (150-227 K), where crystallization occurs almost instantaneously. This approach has provided significant insight into experimentally inaccessible phenomena. In this paper, we compare the dynamics of simulations using one-, three-, and four-body water models to experimentally measured quasielastic neutron scattering spectra. We show that the agreement between simulated and experimental data becomes substantially worse with a decrease in temperature toward the deeply supercooled regime. It was found that it is mainly the nature of the local dynamics that is poorly reproduced, as opposed to the macroscopic properties such as the diffusion coefficient. This strongly implies that the molecular mechanism describing the water dynamics is poorly captured in the MD models, and simulated structural and dynamical properties of supercooled water in NML must be interpreted with care

A benchmark method for global optimization problems in structure determination from powder diffraction data

Quasi-Newton-Raphson minimization and conjugate gradient minimization have been used to solve the crystal structures of famotidine form B and capsaicin from X-ray powder diffraction data and characterize the chi(2) agreement surfaces. One million quasi-Newton-Raphson minimizations found the famotidine global minimum with a frequency of ca 1 in 5000 and the capsaicin global minimum with a frequency of ca 1 in 10 000. These results, which are corroborated by conjugate gradient minimization, demonstrate the existence of numerous pathways from some of the highest points on these chi(2) agreement surfaces to the respective global minima, which are passable using only downhill moves. This important observation has significant ramifications for the development of improved structure determination algorithms

Data formats and analysis codes - new software for mu SR

AbstractOriginally investigated as a candidate common data format, NeXus was an easy choice when ISIS developed the present PC-based acquisition system. After over ten years of use there was a clear need to revisit the original instrument definition to improve utility, and this work is discussed in the paper. Using NeXus has opened up the possibility of accessing analysis codes developed by the wider scientific community. The application of Mantid for analysing muon data is particularly interesting, as this offers the muon community access to an analysis framework that is attracting broad international support. Recently, we have worked with the Mantid development team to program an interface for manipulating muon data that has confirmed the platform as an ideal tool for μSR analysis

Three-centre hydrogen bonds in triphenylphosphine oxide-hydroquinone (1/1)

The title cocrystal, C18H15OP center dot C6H6O2, belongs to a series of molecular systems based on triphenylphosphine P-oxide. The O atom of the oxide group acts as an acceptor for hydrogen bonds from OH groups of two hydroquinone molecules which lie on inversion centres [O center dot center dot center dot O = 2.7451 (17) and 2.681 (2) A S]. The crystal structure is stabilized by weak C-H center dot center dot center dot O hydrogen bonds, forming a C-2(1)(8) chain which runs parallel to the [100] direction