path integral Monte Carlo simulations for water trimer with electron correlation effects

Fujita, Takatoshi*; Tanaka, Shigenori*; Fujiwara, Takayuki*; Kusa, Masaaki*; Mochizuki, Yuji*; Shiga, Motoyuki

Computational and Theoretical Chemistry, 997, p.7 - 13, 2012/10

https://doi.org/10.1016/j.comptc.2012.07.029

We have performed ab initio path integral Monte Carlo simulations for water trimer (HO) system. The electron correlation effects have been taken into account up to the level of third-order Mller-Plesset (MP3) perturbation theory. Through comparisons of calculated geometrical properties of water trimer such as O-O distance, O-H-O angle, and torsional angle between O-H and O-O-O plane, the interplays among the nuclear quantum, thermal and electron correlation effects are analyzed quantitatively.

Result of long-term operation of HTTR; High-temperature/parallel-loaded 50-days operation

Tochio, Daisuke; Hamamoto, Shimpei; Inoi, Hiroyuki; Shimazaki, Yosuke; Sekita, Kenji; Kondo, Masaaki; Saikusa, Akio; Kameyama, Yasuhiko; Saito, Kenji; Emori, Koichi; et al.

JAEA-Technology 2010-038, 57 Pages, 2010/12

JAEA-Technology-2010-038.pdf:2.36MB

In HTTR, in-service operation is conducted through the rise-to power operation with rated operation or high-temperature test operation from achievement of first criticality at 1998. To make practical use HTGR system, it must be demonstrated to supply stable heat to heat utilization system for long-term. In HTTR, high-temperature/parallel-loaded long-term operation had been performed from January 2010. As the result, it was demonstrated to supply stable heat to heat utilization system for 50 days with HTTR, moreover, various long-term operation data were gained. This paper reports the characteristics of the high-temperature long-term operation for HTTR obtained from the operation.

Counter-measure to prevent temperature rise of stand pipe and primary upper shielding in HTTR

Kunitomi, Kazuhiko; Tachibana, Yukio; *; Nakano, Masaaki*; Saikusa, Akio; Takeda, Takeshi; Iyoku, Tatsuo; ; Sawahata, Hiroaki; Okubo, Minoru; et al.

JAERI-Tech 97-040, 91 Pages, 1997/09

JAERI-Tech-97-040.pdf:2.51MB

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