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Journal Articles

Pressure-dependent structure of methanol-water mixtures up to 1.2 GPa; Neutron diffraction experiments and molecular dynamics simulations

Temleitner, L.*; Hattori, Takanori; Abe, Jun*; Nakajima, Yoichi*; Pusztai, L.*

Molecules (Internet), 26(5), p.1218_1 - 1218_12, 2021/03

 Times Cited Count:2 Percentile:11.15(Biochemistry & Molecular Biology)

Total structure factors of per-deuterated methanol and heavy water, CD$$_{3}$$OD and D$$_{2}$$O, have been determined across the entire composition range at pressures of up to 1.2 GPa, by neutron diffraction. Largest variations due to increasing pressure were observed below $$Q=$$ 5 $AA$^{-1}$$, mostly as shifts of the first and second maxima. Molecular dynamics computer simulations been conducted at the experimental pressures to interpret neutron diffraction results. The peak shifts mentioned above could be qualitatively reproduced by simulations. In order to reveal the influence of changing pressure on the local intermolecular structure, simulated structures have been analyzed in terms of hydrogen bond related partial radial distribution functions and size distributions of hydrogen bonded cyclic entities. Distinct differences between pressure dependent structures of water-rich and methanol-rich composition regions have been revealed.

Oral presentation

Densified silica glass study by RMC simulation using X-ray and neutron diffraction data

Yagafarov, O.; Kohara, Shinji*; Temleitner, L.*; Inamura, Yasuhiro; Katayama, Yoshinori

no journal, , 

Oral presentation

Structural study on liquid and amorphous solid using synchrotron radiation and neutron

Katayama, Yoshinori; Yagafarov, O.; Hattori, Takanori; Suzuya, Kentaro; Inamura, Yasuhiro; Chiba, Ayano*; Otomo, Toshiya*; Temleitner, L.*; Kohara, Shinji*

no journal, , 

The purpose of our project is structural analysis of liquid water and other structurally disordered materials under high pressure using a high-pressure neutron beamline which is under construction in J-PARC/MLF. In this presentation, we will review recent studies toward the neutron experiments, such as synchrotron radiation X-ray diffraction studies on liquid water under high-pressure and high-temperature conditions, and Reverse Monte Carlo modeling of permanently densified silica glass using both X-ray and neutron data.

Oral presentation

Densified SiO$$_{2}$$ glass study by RMC simulation using X-ray and neutron diffraction data

Yagafarov, O.; Kohara, Shinji*; Temleitner, L.*; Inamura, Yasuhiro; Katayama, Yoshinori

no journal, , 

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