JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 609 1451 0.00000000 0.00000000 0 0 0 6 609 1451 1.00000000 10.0000000 0 0 12 5 609 1451 0.00000000 0.00000000 0 0 42 2 609 1451 H(m-C8H10) KYOTO-U EVAL-FEB21 Y. Abe 609 1451 NIM A735, 568 (2014) DIST-DEC21 20210209 609 1451 ----JENDL-5 MATERIAL 609 609 1451 -----THERMAL NEUTRON SCATTERING DATA 609 1451 ------ENDF-6 FORMAT 609 1451 609 1451 The scattering law of H in the liquid m-xylene (m-C8H10) is 609 1451 evaluated by the incoherent scattering approximation with the 609 1451 self-scattering law represented by the Gaussian approximation 609 1451 [1]. The density state for H is analyzed using the MD simulation 609 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 609 1451 constant temperature and pressure condition. The input topology 609 1451 of m-xylene is generated using CHARMM-GUI [4]. The evaluation is 609 1451 conducted at 200, 250 and 300 K. The temperature and pressure 609 1451 conditions are listed in Table 1. Note that m-xylene is 609 1451 evaluated as liquid between 200 and 300 K. Scattering law data 609 1451 are generated by our developed code, KUNSCA [5] at 801 alpha 609 1451 points between 1E-5 and 1E+3 and 402 beta points between 3.95E-6 609 1451 and 3.95E+2 with equally logarithmic intervals including beta=0. 609 1451 All alpha and beta values are normalized by the thermal energy 609 1451 of 25.3 meV, and logarithm data of the symmetrized scattering 609 1451 law are stored in the ENDF-6 formats [6]. 609 1451 609 1451 Table 1: The temperature and pressure conditions for m-xylene. 609 1451 Temperature (K): 200 250 300 609 1451 Pressure (MPa): 0.1 0.1 0.1 609 1451 609 1451 References: 609 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 609 1451 (2014) 568-573. 609 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 609 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 609 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 609 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 609 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 609 1451 Hydrogenous Molecules by Molecular Dynamics", To be 609 1451 submitted. 609 1451 [6] Members of the Cross Sections Evaluation Working Group, 609 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 609 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 609 1451 Brookhaven National Laboratory, Upton, NY, 2009. 609 1451 609 1451 0.00000000 0.00000000 1 451 48 1 609 1451 0.00000000 0.00000000 7 4 216687 1 609 1451 609 1 0 609 0 0 1001.00000 9.991673-1 0 1 0 0 609 7 4 0.00000000 0.00000000 1 0 12 1 609 7 4 204.900000 395.256900 9.991673-1 10.0000000 0.00000000 10.0000000 609 7 4 1.00000000 37.8428400 11.8969100 0.00000000 0.00000000 8.00000000 609 7 4 0.00000000 0.00000000 0 0 1 402 609 7 4 402 2 609 7 4 200.000000 0.00000000 2 0 1 801 609 7 4 801 2 609 7 4 1.000000-5 15.1716300 1.023293-5 15.1486000 1.047129-5 15.1255700 609 7 4 1.071519-5 15.1025300 1.096478-5 15.0795000 1.122018-5 15.0564700 609 7 4 1.148154-5 15.0334400 1.174898-5 15.0104100 1.202264-5 14.9873800 609 7 4 1.230269-5 14.9643400 1.258925-5 14.9413100 1.288250-5 14.9182800 609 7 4 1.318257-5 14.8952400 1.348963-5 14.8722100 1.380384-5 14.8491800 609 7 4 1.412538-5 14.8261500 1.445440-5 14.8031100 1.479108-5 14.7800800 609 7 4 1.513561-5 14.7570400 1.548817-5 14.7340100 1.584893-5 14.7109800 609 7 4 1.621810-5 14.6879400 1.659587-5 14.6649100 1.698244-5 14.6418700 609 7 4 1.737801-5 14.6188400 1.778279-5 14.5958000 1.819701-5 14.5727700 609 7 4 1.862087-5 14.5497300 1.905461-5 14.5266900 1.949845-5 14.5036600 609 7 4 1.995262-5 14.4806200 2.041738-5 14.4575800 2.089296-5 14.4345500 609 7 4 2.137962-5 14.4115100 2.187762-5 14.3884700 2.238721-5 14.3654400 609 7 4 2.290868-5 14.3424000 2.344229-5 14.3193600 2.398833-5 14.2963200 609 7 4 2.454709-5 14.2732800 2.511886-5 14.2502400 2.570396-5 14.2272000 609 7 4 2.630268-5 14.2041600 2.691535-5 14.1811200 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