JENDL-5 TSL file 1 0 0 8.016000+3 1.585751+1 -1 0 6 1 51 1451 0.000000+0 0.000000+0 0 0 0 6 51 1451 1.000000+0 1.000000+1 0 0 12 5 51 1451 0.000000+0 0.000000+0 0 0 80 2 51 1451 O(D2O) JAEA EVAL-SEP21 A. Ichihara, Y. Abe(KU), K. Tada 51 1451 REF. [1] (2020) DIST-DEC21 20211026 51 1451 ----JENDL-5 MATERIAL 51 51 1451 -----THERMAL NEUTRON SCATTERING DATA 51 1451 ------ENDF-6 FORMAT 51 1451 51 1451 Thermal scattering laws were evaluated for the oxygen atom in 51 1451 heavy water by using the molecular dynamics (MD) simulation.[1] 51 1451 The MD simulation was performed with the GROMACS code[2,3] on 51 1451 Winmostar[4]. 51 1451 In GROMACS, the TIP4P/2005f[5] water model was applied to the 51 1451 simulation and the scattering law data were calculated on the 51 1451 basis of the SKold approximation[6]. 51 1451 The Newton's equations of motion were integrated by the leap-flog 51 1451 algorithm with the time step of 0.1 fs. 51 1451 The Nose-Hoover thermostat was employed with the time constant 51 1451 (tau-t) of 1 ps for temperature coupling. 51 1451 The Parrinello-Rahman barostat was applied with the time constant 51 1451 (tau-p) of 1 ps and the compressibility of 4.5e-5 bar^-1, for 51 1451 pressure coupling. 51 1451 51 1451 The MD simulations were performed to obtain incoherent scattering 51 1451 laws for 14 temperatures with following conditions. 51 1451 Trajectory data were recorded with the time interval of 0.2 fs. 51 1451 51 1451 Number of molecules Temperature Pressure Simulation time 51 1451 (ref-t) (ref-p) 51 1451 K bar ps 51 1451 343 283.6 1 421 51 1451 343 293.6 1 421 51 1451 343 325 1 421 51 1451 343 350 1 421 51 1451 343 375 2 421 51 1451 343 400 10 421 51 1451 343 425 50 421 51 1451 343 450 50 421 51 1451 343 475 50 421 51 1451 343 500 90 421 51 1451 343 525 90 421 51 1451 343 550 90 421 51 1451 343 575 100 421 51 1451 343 600 150 421 51 1451 51 1451 51 1451 Structure factors were estimated using the MD simulations with 51 1451 following conditions. 51 1451 Trajectory data were recorded with the time interval of 0.5 fs. 51 1451 51 1451 Number of molecules Temperature Pressure Simulation time 51 1451 (ref-t) (ref-p) 51 1451 K bar ps 51 1451 2197 283.6 1 10 51 1451 2197 293.6 1 10 51 1451 2197 325 1 10 51 1451 2197 350 1 10 51 1451 2197 375 2 10 51 1451 2197 400 10 10 51 1451 2197 425 50 10 51 1451 2197 450 50 10 51 1451 2197 475 50 10 51 1451 2197 500 90 10 51 1451 2197 525 90 10 51 1451 2197 550 90 10 51 1451 2197 575 100 10 51 1451 2197 600 150 10 51 1451 51 1451 This evaluation was carried out by A. Ichihara of Japan Atomic 51 1451 Energy Agency (JAEA) and Y. Abe of Kyoto University (KU). 51 1451 The ENDF-6 format file was produced by K. Tada of JAEA. 51 1451 51 1451 References: 51 1451 [1] A. Ichihara, JAEA-Review 2019-046 (2020). 51 1451 [2] D. van der Spoel et al., J. Comput. Chem. 26, 1701 (2005). 51 1451 [3] M.J. Abraham et al., GROMACS User Manual version 2016.5, 51 1451 www.gromacs.org (2018). 51 1451 [4] Winmostar, V9.3.4, X-Ability Co. Ltd., Tokyo, Japan, 2019. 51 1451 [5] M.A. Gonzalez, J.L.F. Abascal, J. Chem. Phys. 135, 224516 51 1451 (2011). 51 1451 [6] K.Skold, Phys. Rev. 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