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| 1 | Generative design of stable semiconductor materials using deep learning and density functional theory显示文摘Semiconductor device technology has greatly developed in complexity since discovering the bipolar transistor.In this work,we developed a computational pipeline to discover stable semiconductors by combining generative adversarial networks(GAN),classifiers,and high-throughput first-principles calculations.We used CubicGAN,a GAN-based algorithm for generating cubic materials and developed a classifier to screen the semiconductors and studied their stability using first principles.We found 12 stable AA′MH_(6)semiconductors in the F-43m space group including BaNaRhH_(6),BaSrZnH_(6),BaCsAlH_(6),SrTlIrH_(6),KNaNiH_(6),NaYRuH_(6),CsKSiH_(6),CaScMnH_(6),YZnMnH_(6),NaZrMnH_(6),AgZrMnH_(6),and ScZnMnH_(6).Previous research reported that five AA′IrH_(6)semiconductors with the same space group were synthesized.Our research shows that AA′MnH_(6)and NaYRuH_(6)semiconductors have considerably different properties compared to the rest of the AA′MH_(6)semiconductors.Based on the accurate hybrid functional calculations,AA′MH_(6)semiconductors are found to be wide-bandgap semiconductors.Moreover,BaSrZnH_(6)and KNaNiH_(6)are direct-bandgap semiconductors,whereas others exhibit indirect bandgaps. | Edirisuriya M.Dilanga Siriwardane Yong Zhao Indika Perera Jianjun Hu | 2022 | npj Computational Materials2022，，1： | 2 |
| 2 | Anion structural effects on interaction of rare earth element ions with Dowex 50W X8 cation exchange resin显示文摘The effect of the anion in the original rare earth element(REE) solution on the reversible ion exchange of Ce nitrate and Ce sulfate with the Dowex 50 W X8 was investigated using attenuated total reflection infrared(ATR-IR) spectroscopy, continuous flow reactor studies coupled with inductively coupled plasma mass spectroscopy(ICP-MS), and density functional theory(DFT). The simulated IR spectrum at the DFT B3 LYP/6-31 G(d) level was compared to the experimental results to characterize the IR spectrum, molecular interactions, and bonding of the ion exchanged species. The continuous liquid flow reactor studies show a capacity of 0.72 mmol/g sorbent for the Ce nitrateand 0.96 mmol/g sorbent for the Ce sulfate with the Dowex 50 W X8. The flow reactor studies reveal the type of solute anion(SO_4^((2-)) or NO_3^((-))) associated with the REE during cation exchange significantly affects the sorption capacity of the Dowex 50 W X8 ion exchange resin. The calculated REE binding energy(BE) and the DFT optimized structures suggest that the differences in sorption capacity is the result of the formation of different types of partially ionexchanged Ce_2^((3+))2 SO_4^((2-)) and Ce^((3+)) 3 NO_3^((-)). These results suggest that the solute anion affects the equilibrium constants of the Dowex resin by the formation of a charged layer capable of retaining the counterion. Modifying the sulfonic acid site(H+) in the Dowex 50 W X8 with the NH_4^+ counterion does not affect the sorption capacity and retention times of the Ce nitrate and Ce sulfate species. These results suggest that the counterions and co-ions having a finite size, may limit access to the Dowex sulfonate active site where the type of REE cation as a nitrate or sulfate in solution may significantly modify the sorption capacity of the ion exchange resin. Similar results are obtained during sorption with nitrates and sulfates of Sm and Yb. | Duane D.Miller Ranjani Siriwardane Dustin Mcintyre | 2018 | Journal of Rare Earths2018，36，8： | 2 |
| 3 | Use of waste materials for control of acid mine drainage and subsidence显示文摘 | SIRIWARDANE H J KAMAN R S S ZIEMKIEWICZ P F | 2003 | Journal of Environmental Engineering2003，129，10： | 1 |
| 4 | FT-IR characterization of the interaction of oxygen with zinc sulfide显示文摘 | SIRIWARDANE R V WOODRUFF S | 1995 | Ind Eng Chem Res1995，34，2： | 1 |
| 5 | Analysis of flexible pavementsreinforced with geogrids显示文摘 | Hema Siriwardane Raj Gondle Bora Kutuk | 2010 | Geotech Geol Eng2010，，28： | 1 |
| 6 | Author Correction: Physics guided deep learning for generative design of crystal materials with symmetry constraints显示文摘Correction to:npj Computational Materials https://doi.org/10.1038/s41524-023-00987-9,published online 18 March 2023 The original version of this Article contained typos in both the PDF and the HTML versions.In the fourth and fifth sentences of the first paragraph of the‘Case study of three example stable materials’section of the Results,the incorrect expression“β=β”has been replaced by“α=β”. | Yong Zhao Edirisuriya M.Dilanga Siriwardane Zhenyao Wu Nihang Fu Mohammed Al-Fahdi Ming Hu Jianjun Hu | 2023 | npj Computational Materials2023，，1： | 1 |
| 7 | Optimization of pressure swing adsorption and fractionated vacuum pressure swing adsorption process for CO2 capture显示文摘 | Ko D Siriwardane R Biegler L T | 2005 | Industrial and Engineering Chemistry Research2005，44，： | 1 |
| 8 | Optimization of pressure swing adsorption and fractionated vacuum pressure swing adsorption processes for CO2 capture显示文摘 | KO D SIRIWARDANE R BIEGLER L T | 2005 | Ind Eng Chem Res2005，44，21： | 1 |
| 9 | Adsorption of CO2 on molecular sieves and activated carbon显示文摘 | SIRIWARDANE R V SHEN M S FISHER E P | 2001 | Energy & Fuels2001，15，2： | 1 |
| 10 | Chemical-looping combustion of coal with metal oxide oxygen carriers显示文摘 | Siriwardane R Tian H J Richards G | 2009 | Energy & Fuels2009，23，： | 1 |
| 11 | Computational procedures for non-linear three-dimensional analysis with some advanced constitutive laws显示文摘 | Siriwardane H J Desai C S | 1983 | International Journal Numerical & Analytical Methods in Geomechanics1983，7，： | 1 |
| 12 | Adsorption of COs on zeolites at moderate temperatures 显示文摘 | SIRIWARDANE R V SHEN M S FISHER E P | 2005 | Energy & Fuels2005，19，： | 1 |
| 13 | Adsorption of CO2 on molecular sieves and activated carbon显示文摘 | Siriwardane R Shen M Fisher E | | 0，，15： | 1 |
| 14 | Influence of carbon dioxide on coal permeability determined by pressure transient methods显示文摘 | SIRIWARDANE H HALJASMAA I MCLENDON R | 2009 | International Journal of Coals Geology2009，77，12： | 1 |
| 15 | Characterization of ceramic hydrogen separation membranes with varying nickel concentrations 显示文摘 | Siriwardane R V Poston Jr J A Fisher E P | 2000 | Appl Surf Sci2000，167，： | 1 |
| 16 | Adsorption of CO2 on molecular sieves and activated carbon显示文摘 | Siriwardane R V Shen M S Fisher E P | 2001 | Energy Fuels2001，15，2： | 1 |
| 17 | Novel regenerable sodium-based sorbents for CO2 capture at warm gas temperatures 显示文摘 | Siriwardane R V Robinson C Shen M Simonyi T | 2007 | Energy & Fuels2007，21，4： | 1 |
| 18 | The effect of low-frequency electromagnetic field on human bone marrow stern/ progenitor cell differentiation显示文摘 | Ross CL Siriwardane M Almeida-Porada G | 2015 | Stem Cell Res2015，15，1： | 1 |
| 19 | Optimization of pressure swing adsorption and fractionated vacuum pressure swing adsorption processes for CO2 capture 显示文摘 | KO D SIRIWARDANE R BIEGLER L T | 2005 | Industrial Engineering Chemistry Research2005，44，21： | 1 |
| 20 | Adsorption of CO: on Molecular Sieves and Activated Carbon 显示文摘 | Siriwardane RV Shen MS Fisher EP | 2001 | Energy & Fuels2001，15，2： | 1 |
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