Zhang, J.*; Chen, M.*; Chen, J.*; Yamamoto, Kei; Wang, H.*; Hamdi, M.*; Sun, Y.*; Wagner, K.*; He, W.*; Zhang, Y.*; et al.
Nature Communications (Internet), 12(1), p.7258_1 - 7258_8, 2021/12
Gao, D.*; Tang, X.*; Wang, X.*; Yang, X.*; Zhang, P.*; Che, G.*; Han, J.*; Hattori, Takanori; Wang, Y.*; Dong, X.*; et al.
Physical Chemistry Chemical Physics, 23(35), p.19503 - 19510, 2021/09
Pressure-induced phase transition and polymerization of nitrogen-rich molecules are widely focused due to its extreme importance for the development of green high energy density materials. Here, we present a study of the phase transition and chemical reaction of 1H-tetrazole up to 100 GPa by using Raman, IR, X-ray diffraction, neutron diffraction techniques and theoretical calculation. A phase transition above 2.6 GPa was identified and the high-pressure structure was determined with one molecule in a unit cell. The 1H-tetrazole polymerizes reversibly below 100 GPa, probably through a carbon-nitrogen bonding instead of nitrogen-nitrogen bonding. Our studies updated the structure model of the high pressure phase of 1H-tetrazole, and presented the possible intermolecular bonding route for the first time, which gives new insights to understand the phase transition and chemical reaction of nitrogen-rich compounds, and benefit for designing new high energy density materials.
Zhang, Z. Y.*; Yang, H. B.*; Andreyev, A. N.; Liu, M. L.*; Ma, L.*; 37 of others*
Physical Review Letters, 126(15), p.152502_1 - 152502_6, 2021/04
Wang, Y.*; Jia, G.*; Cui, X.*; Zhao, X.*; Zhang, Q.*; Gu, L.*; Zheng, L.*; Li, L. H.*; Wu, Q.*; Singh, D. J.*; et al.
Chem, 7(2), p.436 - 449, 2021/02
He, H.*; Naeem, M.*; Zhang, F.*; Zhao, Y.*; Harjo, S.; Kawasaki, Takuro; Wang, B.*; Wu, X.*; Lan, S.*; Wu, Z.*; et al.
Nano Letters, 21(3), p.1419 - 1426, 2021/02
Zhang, P.*; Tang, X.*; Wang, Y.*; Wang, X.*; Gao, D.*; Li, Y.*; Zheng, H.*; Wang, Y.*; Wang, X.*; Fu, R.*; et al.
Journal of the American Chemical Society, 142(41), p.17662 - 17669, 2020/10
Solid-state topochemical polymerization (SSTP) is a promising method to construct functional crystalline polymeric materials, but in contrast to various reactions that happen in solution, only very limited types of SSTP reactions are reported. Diels-Alder (DA) and dehydro-DA (DDA) reactions are textbook reactions for preparing six-membered rings in solution but are scarcely seen in solid-state synthesis. Here, using multiple cutting-edge techniques, we demonstrate that the solid 1,4-diphenylbutadiyne (DPB) undergoes a DDA reaction under 10-20 GPa with the phenyl as the dienophile. The crystal structure at the critical pressure shows that this reaction is "distance-selected". The distance of 3.2 between the phenyl and the phenylethynyl facilitates the DDA reaction, while the distances for other DDA and 1,4-addition reactions are too large to allow the bonding. The obtained products are crystalline armchair graphitic nanoribbons, and hence our studies open a new route to construct the crystalline carbon materials with atomic-scale control.
Li, X.*; Liu, P.-F.*; Zhao, E.*; Zhang, Z.*; Guide, T.*; Le, M. D.*; Avdeev, M.*; Ikeda, Kazutaka*; Otomo, Toshiya*; Kofu, Maiko; et al.
Nature Communications (Internet), 11(1), p.942_1 - 942_9, 2020/02
In high-performance thermoelectric materials, there are two main low thermal conductivity mechanisms: the phonon anharmonic and phonon scattering resulting from the dynamic disorder, which have been successfully revealed by inelastic neutron scattering. Using neutron scattering and ab initio calculations, we report here a mechanism of static local structure distortion combined with phonon-anharmonic-induced ultralow lattice thermal conductivity in -MgAgSb. Since the transverse acoustic phonons are almost fully scattered by the intrinsic distorted rocksalt sublattice in this compound, the heat is mainly transported by the longitudinal acoustic phonons. The ultralow thermal conductivity in -MgAgSb is attributed to its atomic dynamics being altered by the structure distortion, which presents a possible microscopic route to enhance the performance of similar thermoelectric materials.
Sun, M. D.*; Liu, Z.*; Huang, T. H.*; Zhang, W. Q.*; Andreyev, A. N.; Ding, B.*; Wang, J. G.*; Liu, X. Y.*; Lu, H. Y.*; Hou, D. S.*; et al.
Physics Letters B, 800, p.135096_1 - 135096_5, 2020/01
Ono, Akira*; Xu, J.*; Colonna, M.*; Danielewicz, P.*; Ko, C. M.*; Tsang, M. B.*; Wang, Y,-J.*; Wolter, H.*; Zhang, Y.-X.*; Chen, L.-W.*; et al.
Physical Review C, 100(4), p.044617_1 - 044617_35, 2019/10
International comparison of heavy-ion induced reaction models were discussed in the international conference "Transport2017" held in April 2017. Owing to their importance for safety assessment of heavy-ion accelerators and dosimetry of astronauts, various models to simulate heavy-ion induced reaction models are developed. This study is intended to clarify the difference among them to pinpoint their problems. In the comparison study, 320 protons and neutrons were packed in a 20-fm-large cube to calculate the number and energies of collisions during the time evolution. The author contributed to this study by running calculation using JQMD (JAERI Quantum Molecular Dynamics). This study showed that time step in the calculation is one of the biggest causes of the discrepancies. For example, the calculation by JQMD comprises 1-fm/c time steps, each of which is composed of transport, scattering and decay phases. Therefore a sequence of scattering, and decay followed by another scattering in 1 fm/c cannot be considered. Moreover, in JQMD particles are labeled by sequential numbers and scattering reactions are simulated by the order. Therefore scattering between low ID numbers, that between high ID numbers and that between the first (low ID) pair is overlooked in JQMD. Above indications obtained in this study must be kept in our mind for future JQMD upgrades.
Zhang, Y.*; Guo, H.*; Kim, S. B.*; Wu, Y.*; Ostojich, D.*; Park, S. H.*; Wang, X.*; Weng, Z.*; Li, R.*; Bandodkar, A. J.*; et al.
Lab on a Chip, 19(9), p.1545 - 1555, 2019/05
This paper introduces two important advances in recently reported classes of soft, skin-interfaced microfluidic systems for sweat capture and analysis: (1) a simple, broadly applicable means for collection of sweat that bypasses requirements for physical/mental exertion or pharmacological stimulation and (2) a set of enzymatic chemistries and colorimetric readout approaches for determining the concentrations of creatinine and urea in sweat, across physiologically relevant ranges. The results allow for routine, non-pharmacological capture of sweat across patient populations, such as infants and the elderly, that cannot be expected to sweat through exercise, and they create potential opportunities in the use of sweat for kidney disease screening/monitoring.
Wo, H.*; Wang, Q.*; Shen, Y.*; Zhang, X.*; Hao, Y.*; Feng, Y.*; Shen, S.*; He, Z.*; Pan, B.*; Wang, W.*; et al.
Physical Review Letters, 122(21), p.217003_1 - 217003_5, 2019/05
Li, B.*; Kawakita, Yukinobu; Kawamura, Seiko; Sugahara, Takeshi*; Wang, H.*; Wang, J.*; Chen, Y.*; Kawaguchi, Saori*; Kawaguchi, Shogo*; Ohara, Koji*; et al.
Nature, 567(7749), p.506 - 510, 2019/03
Refrigeration is of vital importance for modern society for example, for food storage and air conditioning- and 25 to 30% of the world's electricity is consumed for refrigeration. Current refrigeration technology mostly involves the conventional vapour compression cycle, but the materials used in this technology are of growing environmental concern because of their large global warming potential. As a promising alternative, refrigeration technologies based on solid-state caloric effects have been attracting attention in recent decades. However, their application is restricted by the limited performance of current caloric materials, owing to small isothermal entropy changes and large driving magnetic fields. Here we report colossal barocaloric effects (CBCEs) (barocaloric effects are cooling effects of pressure-induced phase transitions) in a class of disordered solids called plastic crystals. The obtained entropy changes in a representative plastic crystal, neopentylglycol, are about 389 joules per kilogram per kelvin near room temperature. Pressure-dependent neutron scattering measurements reveal that CBCEs in plastic crystals can be attributed to the combination of extensive molecular orientational disorder, giant compressibility and highly anharmonic lattice dynamics of these materials. Our study establishes the microscopic mechanism of CBCEs in plastic crystals and paves the way to next-generation solid-state refrigeration technologies.
Kim, S. B.*; Lee, K.-H.*; Raj, M. S.*; Reeder, J. T.*; Koo, J.*; Hourlier-Fargette, A.*; Bandodkar, A. J.*; Won, S. M.*; Sekine, Yurina; Choi, J.*; et al.
Small, 14(45), p.1802876_1 - 1802876_9, 2018/11
Excretion of sweat from eccrine glands is a dynamic physiological process that varies with body position, activity level, and health status. Information content embodied in sweat rate and chemistry can be used to assess health status and athletic performance. This paper presents a thin, miniaturized, skin-interfaced microfluidic technology that includes a reusable, battery-free electronics module for measuring sweat conductivity and rate in real-time using wireless power from and data communication with capabilities in near field communications (NFC). Systematic studies of these combined microfluidic/electronic systems, accurate correlations of measurements performed with them to those of laboratory standard instrumentation, and field tests on human subjects establish the key operational features and their utility in sweat analytics.
Wu, P.*; Zhang, B.*; Peng, K. L.*; Hagiwara, Masayuki*; Ishikawa, Yoshihisa*; Kofu, Maiko; Lee, S. H.*; Kumigashira, Hiroshi*; Hu, C. S.*; Qi, Z. M.*; et al.
Physical Review B, 98(9), p.094305_1 - 094305_7, 2018/09
Using angle-resolved photoemission spectroscopy and inelastic neutron scattering, we have studied how electronic structures and lattice dynamics evolve with temperature in Na-doped SnSe.
Sekine, Yurina; Kim, S. B.*; Zhang, Y.*; Bandodkar, A. J.*; Xu, S.*; Choi, J.*; Irie, Masahiro*; Ray, T. R.*; Kohli, P.*; Kozai, Naofumi; et al.
Lab on a Chip, 18(15), p.2178 - 2186, 2018/08
The rich composition of solutes and metabolites in sweat and its relative ease of collection upon excretion from skin pores make this class of biofluid an attractive candidate for point of care analysis. Here, we present a complementary approach that exploits fluorometric sensing modalities integrated into a soft, skin-interfaced microfluidic system which, when paired with a simple smartphone-based imaging module, allows for in-situ measurement of important biomarkers in sweat. A network array of microchannels and a collection of microreservoirs pre-filled with fluorescent probes that selectively react with target analytes in sweat (e.g. probes), enable quantitative, rapid analysis. Field studies on human subjects demonstrate the ability to measure the concentrations of chloride, sodium and zinc in sweat, with accuracy that matches that of conventional laboratory techniques.
Li, B.; Wang, H.*; Kawakita, Yukinobu; Zhang, Q.*; Feygenson, M.*; Yu, H. L.*; Wu, D.*; Ohara, Koji*; Kikuchi, Tatsuya*; Shibata, Kaoru; et al.
Nature Materials, 17(3), p.226 - 230, 2018/03
Zhang, Y.-X.*; Wang, Y,-J.*; Colonna, M.*; Danielewicz, P.*; Ono, Akira*; Tsang, M. B.*; Wolter, H.*; Xu, J.*; Chen, L.-W.*; Cozma, D.*; et al.
Physical Review C, 97(3), p.034625_1 - 034625_20, 2018/03
International comparison of heavy-ion induced reaction models were discussed in the international conference "Transport2017" held in April 2017. Owing to their importance for safety assessment of heavy-ion accelerators and dosimetry of astronauts, various models to simulate heavy-ion induced reaction models are developed. This study is intended to clarify the difference among them to pinpoint their problems. In the comparison study, 320 protons and 320 neutrons were packed in a 20-fm-large cube to calculate the number of particle-particle collisions as well as the energies of collisions during the time evolution. In addition to the calculation, their algorithms were compared. The author contributed to this study by running calculation using JQMD (JAERI Quantum Molecular Dynamics). The results were compared with those calculated by the other 15 codes from over the world. Algorithm comparison showed that JQMD calculates collision probabilities from protons at first and collisions by neutrons are simulated later, which might be unreasonable. On the other hand, it was clarified that the calculation by JQMD agrees with those by the others. Despite the fact that some codes deviate from the average by a factor of 2, JQMD exhibited stable performance.
Wang, Y.-Q.*; Gai, W.-Z.*; Zhang, X.-Y.*; Pan, H.-Y.*; Cheng, Z.-X.*; Xu, P. G.; Deng, Z.-Y.*
RSC Advances (Internet), 7(4), p.2103 - 2109, 2017/01
Hu, D.*; Yin, Z.*; Zhang, W.*; Ewings, R. A.*; Ikeuchi, Kazuhiko*; Nakamura, Mitsutaka; Roessli, B.*; Wei, Y.*; Zhao, L.*; Chen, G.*; et al.
Physical Review B, 94(9), p.094504_1 - 094504_7, 2016/09
The temperature and energy dependence of spin excitations in an optimally P-doped BaFe(AsP) superconductor (T = 30 K) were studied by using inelastic neutron scattering. Experimental results are consistent with calculations from a combined density functional theory and dynamical mean field theory, and suggest that the decreased average pnictogen height in BaFe(AsP) reduces the strength of electron correlations and increases the effective bandwidth of magnetic excitation.
Briggs, L.*; Monti, S.*; Hu, W.*; Sui, D.*; Su, G. H.*; Maas, L.*; Vezzoni, B.*; Partha Sarathy, U.*; Del Nevo, A.*; Petruzzi, A.*; et al.
Proceedings of 16th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-16) (USB Flash Drive), p.3030 - 3043, 2015/08
The International Atomic Energy Agency Coordinated Research Project, "Benchmark Analyses of an EBR-II Shutdown Heat Removal Test" is in the third year of its four-year term. Nineteen participants representing eleven countries have simulated two of the most severe transients performed during the Shutdown Heat Removal Tests program conducted at Argonne's Experimental Breeder Reactor II. Benchmark specifications were created for these two transients, enabling project participants to develop computer models of the core and primary heat transport system, and simulate both transients. In phase 1 of the project, blind simulations were performed and then evaluated against recorded data. During phase 2, participants have refined their models to address areas where the phase 1 simulations did not predict as well as desired the experimental data. This paper describes the progress that has been made to date in phase 2 in improving on the earlier simulations and presents the direction of planned work for the remainder of the project.