Engineering topics

Fischer, Henry E

Publications and source records attributed to Fischer, Henry E.

3 records

DOE OSTI2012

Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics

The structure of heavy and light water at 300 K was investigated by using a joint approach in which the method of neutron di raction with oxygen isotope substitution was combined with path integral molecular dynamics simulations. The di raction results, which give intra-molecular O-D and O-H bond distances of 0.985(5) and 0.990(5) A, were found to be in best agreement with those obtained by using the exible anharmonic TTM3-F water model. Both techniques show a di erence of '0.5% between the O-D and O-H intra-molecular bond lengths and the results support a competing quantum e ects model for water in which its structural and dynamical properties are governed by an o set between intra-molecular and inter-molecular quantum contributions. Further consideration of the O-O correlations is needed in order to improve agreement with experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

The bound coherent neutron scattering length of the oxygen isotopes

The technique of neutron interferometry was used to measure the bound coherent neutron scattering length bcoh of the oxygen isotopes 17O and 18O. From the measured difference in optical path between two water samples, either H2 17O or H2 18O versus H2 natO, where nat denotes the natural isotopic composition, we obtain bcoh , 17O = 5.867(4) fm and bcoh , 18O = 6.009(5) fm, based on the accurately known value of bcoh , natO = 5.805(4) fm which is equal to bcoh , 16O within the experimental uncertainty. Our results for bcoh , 17O and bcoh , 18O differ appreciably from the standard tabulated values of 5.6(5) fm and 5.84(7) fm, respectively. In particular, our measured scattering length contrast of 0.204(3) fm between 18O and natO is nearly a factor of 6 greater than the tabulated value, which renders feasible neutron diffraction experiments using 18O isotope substitution and thereby offers new possibilites for measuring the partial structure factors of oxygen-containing compounds, such as water.

Fischer, Henry E↗

DOE OSTI2011

Oxygen as a site specific structural probe in neutron diffraction

Oxygen is a ubiquitous element, playing an essential role in most scientific and technological disciplines, and is often incorporated within a structurally disordered material where examples include molten silicates in planetary science, glasses used for lasers and optical communication, and water in biological processes. Establishing the structure of a liquid or glassy oxide and thereby its relation to the functional properties of a material is not, however, a trivial task owing to the complexity associated with atomic disorder. Here we approach this challenge by measuring the bound coherent neutron scattering lengths of the oxygen isotopes with the sensitive technique of neutron interferometry. We find that there is a small but finite contrast of 0.204(6) fm between the scattering lengths of the isotope 18O and oxygen of natural isotopic abundance natO, contrary to tables of recommended values. This has enabled us to investigate the structure of both light and heavy water by exploiting, for the first time, the method of oxygen isotope substitution in neutron diffraction, thus circumventing many of the significant problems associated with more traditional methods in which hydrogen is substituted by deuterium. We find a difference of ~0.5% between the O-H and O-D intra-molecular bond distances which is much smaller than recent estimates based on diffraction data and is found to be in excellent agreement with path integral molecular dynamics simulations made with a flexible polarisable water model. Our results demonstrate the potential for using oxygen isotope substitution as a powerful and effective site specific probe in a plethora of materials, of pertinence as instrumentation at next generation neutron sources comes online

08 HYDROGEN↗