JENDL-5 TSL file 1 0 0 1001.00000 9.991673-1 -1 0 6 1 614 1451 0.00000000 0.00000000 0 0 0 6 614 1451 1.00000000 10.0000000 0 0 12 5 614 1451 0.00000000 0.00000000 0 0 43 2 614 1451 H(C19H16) KYOTO-U EVAL-FEB21 Y. Abe 614 1451 NIM A735, 568 (2014) DIST-DEC21 20210205 614 1451 ----JENDL-5 MATERIAL 614 614 1451 -----THERMAL NEUTRON SCATTERING DATA 614 1451 ------ENDF-6 FORMAT 614 1451 614 1451 The scattering law of H in the liquid triphenylmethane (C19H16) 614 1451 is evaluated by the incoherent scattering approximation with the 614 1451 self-scattering law represented by the Gaussian approximation 614 1451 [1]. The density state for H is analyzed using the MD simulation 614 1451 code, GROMACS [2] with the force field, CHARMM36 [3] under the 614 1451 constant temperature and pressure condition. The input topology 614 1451 of triphenylmethane is generated using CHARMM-GUI [4]. The 614 1451 evaluation is conducted at 450 K. The temperature and pressure 614 1451 conditions are listed in Table 1. Note that triphenylmethane is 614 1451 evaluated as liquid at 450 K. Scattering law data are generated 614 1451 by our developed code, KUNSCA [5] at 801 alpha points between 614 1451 1E-5 and 1E+3 and 402 beta points between 3.95E-6 and 3.95E+2 614 1451 with equally logarithmic intervals including beta=0. All alpha 614 1451 and beta values are normalized by the thermal energy of 614 1451 25.3 meV, and logarithm data of the symmetrized scattering law 614 1451 are stored in the ENDF-6 formats [6]. 614 1451 614 1451 Table 1: The temperature and pressure conditions for 614 1451 triphenylmethane. 614 1451 Temperature (K): 450 614 1451 Pressure (MPa): 0.1 614 1451 614 1451 References: 614 1451 [1] Y. Abe, T. Tsuboi, S. Tasaki, Nucl. Instruments Methods A735 614 1451 (2014) 568-573. 614 1451 [2] M.J. Abraham et al., SoftwareX 1-2 (2015) 19-25. 614 1451 [3] J.B. Klauda et al., J. Phys. Chem. B 114 (2010) 7830-7843. 614 1451 [4] S. Kim et al., J. Comput. Chem. 38 (2017) 1879-1886. 614 1451 [5] Y. Abe et al., "Development of a General-Purpose Code for 614 1451 Analyzing Thermal Neutron Scattering Cross-Sections of 614 1451 Hydrogenous Molecules by Molecular Dynamics", To be 614 1451 submitted. 614 1451 [6] Members of the Cross Sections Evaluation Working Group, 614 1451 "ENDF-6 Formats Manual: Data Formats and Procedures for 614 1451 the Evaluated Nuclear Data File, ENDF/B-VI and ENDF/B-VII", 614 1451 Brookhaven National Laboratory, Upton, NY, 2009. 614 1451 614 1451 0.00000000 0.00000000 1 451 49 1 614 1451 0.00000000 0.00000000 7 4 108147 1 614 1451 614 1 0 614 0 0 1001.00000 9.991673-1 0 1 0 0 614 7 4 0.00000000 0.00000000 1 0 12 1 614 7 4 327.839900 395.256900 9.991673-1 10.0000000 0.00000000 16.0000000 614 7 4 1.00000000 89.8767400 11.8969100 0.00000000 0.00000000 19.0000000 614 7 4 0.00000000 0.00000000 0 0 1 402 614 7 4 402 2 614 7 4 450.000000 0.00000000 0 0 1 801 614 7 4 801 2 614 7 4 1.000000-5 14.2900100 1.023293-5 14.2669700 1.047129-5 14.2439300 614 7 4 1.071519-5 14.2208900 1.096478-5 14.1978500 1.122018-5 14.1748100 614 7 4 1.148154-5 14.1517700 1.174898-5 14.1287300 1.202264-5 14.1056900 614 7 4 1.230269-5 14.0826400 1.258925-5 14.0596000 1.288250-5 14.0365600 614 7 4 1.318257-5 14.0135200 1.348963-5 13.9904700 1.380384-5 13.9674300 614 7 4 1.412538-5 13.9443800 1.445440-5 13.9213400 1.479108-5 13.8982900 614 7 4 1.513561-5 13.8752500 1.548817-5 13.8522000 1.584893-5 13.8291500 614 7 4 1.621810-5 13.8061100 1.659587-5 13.7830600 1.698244-5 13.7600100 614 7 4 1.737801-5 13.7369600 1.778279-5 13.7139100 1.819701-5 13.6908600 614 7 4 1.862087-5 13.6678100 1.905461-5 13.6447600 1.949845-5 13.6217100 614 7 4 1.995262-5 13.5986600 2.041738-5 13.5756000 2.089296-5 13.5525500 614 7 4 2.137962-5 13.5295000 2.187762-5 13.5064400 2.238721-5 13.4833900 614 7 4 2.290868-5 13.4603300 2.344229-5 13.4372700 2.398833-5 13.4142200 614 7 4 2.454709-5 13.3911600 2.511886-5 13.3681000 2.570396-5 13.3450400 614 7 4 2.630268-5 13.3219800 2.691535-5 13.2989200 2.754229-5 13.2758600 614 7 4 2.818383-5 13.2527900 2.884032-5 13.2297300 2.951209-5 13.2066600 614 7 4 3.019952-5 13.1836000 3.090295-5 13.1605300 3.162278-5 13.1374600 614 7 4 3.235937-5 13.1143900 3.311311-5 13.0913300 3.388442-5 13.0682500 614 7 4 3.467369-5 13.0451800 3.548134-5 13.0221100 3.630781-5 12.9990400 614 7 4 3.715352-5 12.9759600 3.801894-5 12.9528900 3.890451-5 12.9298100 614 7 4 3.981072-5 12.9067300 4.073803-5 12.8836500 4.168694-5 12.8605700 614 7 4 4.265795-5 12.8374900 4.365158-5 12.8144000 4.466836-5 12.7913200 614 7 4 4.570882-5 12.7682300 4.677351-5 12.7451400 4.786301-5 12.7220600 614 7 4 4.897788-5 12.6989700 5.011872-5 12.6758700 5.128614-5 12.6527800 614 7 4 5.248075-5 12.6296800 5.370318-5 12.6065900 5.495409-5 12.5834900 614 7 4 5.623413-5 12.5603900 5.754399-5 12.5372900 5.888437-5 12.5141800 614 7 4 6.025596-5 12.4910800 6.165950-5 12.4679700 6.309573-5 12.4448600 614 7 4 6.456542-5 12.4217500 6.606934-5 12.3986400 6.760830-5 12.3755200 614 7 4 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4.86441400 4.786301-2 4.83244900 614 7 4 4.897788-2 4.80048100 5.011872-2 4.76851900 5.128614-2 4.73656200 614 7 4 5.248075-2 4.70459300 5.370318-2 4.67263700 5.495409-2 4.64064600 614 7 4 5.623413-2 4.60865100 5.754399-2 4.57668400 5.888437-2 4.54470500 614 7 4 6.025596-2 4.51273000 6.165950-2 4.48075900 6.309573-2 4.44873000 614 7 4 6.456542-2 4.41675700 6.606934-2 4.38472600 6.760830-2 4.35271400 614 7 4 6.918310-2 4.32070200 7.079458-2 4.28868900 7.244360-2 4.25668000 614 7 4 7.413102-2 4.22469100 7.585776-2 4.19264800 7.762471-2 4.16062400 614 7 4 7.943282-2 4.12861400 8.128305-2 4.09660600 8.317638-2 4.06456300 614 7 4 8.511380-2 4.03254200 8.709636-2 4.00051900 8.912509-2 3.96847700 614 7 4 9.120108-2 3.93643100 9.332543-2 3.90439700 9.549926-2 3.87236600 614 7 4 9.772372-2 3.84033400 1.000000-1 3.80840500 1.023293-1 3.77630200 614 7 4 1.047129-1 3.74425100 1.071519-1 3.71222600 1.096478-1 3.68019400 614 7 4 1.122018-1 3.64818100 1.148154-1 3.61616800 1.174898-1 3.58417200 614 7 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