JENDL-5 TSL file 1 0 0 8016.00000 15.8575100 -1 0 6 1 667 1451 0.00000000 0.00000000 0 0 0 6 667 1451 1.00000000 10.0000000 0 0 12 5 667 1451 0.00000000 0.00000000 0 0 42 3 667 1451 O(C2H6O) KYOTO-U EVAL-FEB21 Y. Abe 667 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 667 1451 ----JENDL-5 MATERIAL 667 667 1451 -----THERMAL NEUTRON SCATTERING DATA 667 1451 ------ENDF-6 FORMAT 667 1451 667 1451 The scattering law of O in the solid ethanol (C2H6O) is 667 1451 evaluated by the incoherent scattering approximation with the 667 1451 self-scattering law represented by the Gaussian approximation 667 1451 [1]. The density state for O is analyzed using the MD simulation 667 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 667 1451 constant temperature and pressure condition. The input topology 667 1451 of ethanol is generated using CHARMM-GUI [4]. The evaluation is 667 1451 conducted at 20 and 100 K. The temperature and pressure 667 1451 conditions are listed in Table 1. Note that ethanol is evaluated 667 1451 as solid at 20 and 100 K. Scattering law data are generated by 667 1451 our developed code, KUNSCA [5] at 801 alpha points between 1E-5 667 1451 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 with 667 1451 equally logarithmic intervals including beta=0. All alpha and 667 1451 beta values are normalized by the thermal energy of 25.3 meV, 667 1451 and logarithm data of the symmetrized scattering law are stored 667 1451 in the ENDF-6 formats [6]. 667 1451 667 1451 Table 1: The temperature and pressure conditions for ethanol. 667 1451 Temperature (K): 20 100 667 1451 Pressure (MPa): 0.1 0.1 667 1451 667 1451 References: 667 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 667 1451 (2014) 568-573. 667 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 667 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 667 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 667 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 667 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 667 1451 Hydrogenous Molecules by Molecular Dynamics", To be 667 1451 submitted. 667 1451 [6] Members of the Cross Sections Evaluation Working Group, 667 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 667 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 667 1451 Brookhaven National Laboratory, Upton, NY, 2009. 667 1451 667 1451 0.00000000 0.00000000 1 451 49 1 667 1451 0.00000000 0.00000000 7 2 4 1 667 1451 0.00000000 0.00000000 7 4 162418 1 667 1451 667 1 0 667 0 0 8016.00000 15.8575100 2 0 0 0 667 7 2 4.23200000 0.00000000 0 0 1 2 667 7 2 2 2 667 7 2 20.0000000 4.67017100 100.000000 19.4681800 667 7 2 667 7 0 8016.00000 15.8575100 0 1 0 0 667 7 4 0.00000000 0.00000000 1 0 18 2 667 7 4 3.74480100 395.256900 15.8575100 10.0000000 0.00000000 1.00000000 667 7 4 1.00000000 9.46071000 11.8969100 0.00000000 0.00000000 2.00000000 667 7 4 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