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Photoinduced Superhydrophilicity of Anatase TiO2 Surface Uncovered by First-Principles Molecular Dynamics

JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2020年第18期11卷 7590-7594页

作者： Han, Fengshuang Zhu, Liya Huang, Zhenxiong Zhou, Zhaohui Changan Univ Minist Educ Key Lab Subsurface Hydrol & Ecol Effects Arid Reg Chem Engn & TechnolSch Water & Environm Xian 710064 Shaanxi Peoples R China Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Int Res Ctr Renewable Energy Xian 710049 Shaanxi Peoples R China

TiO2 is a prototype of photocatalyst materials. Interfacial water structure is critical to understand the chemical reactivity of TiO2. By performing first-principles molecular dynamics simulations on the TiO2(001)/water interface were performed, we found that the presence of a photogenerated hole at the interface increases the coverage of both the molecular and dissociative water adsorption by increasing the surface acidity and then shapes the layered and ordered water structure by enhancing the interfacial hydrogen bond network. The enhanced attachment of water in contact with the TiO2 surface rationalizes the increase in the intensity of the sum frequency generation spectrum under ultraviolet illumination reported in the experiment. These findings provide a novel interpretation of the electronic effect for the photoinduced hydrophilic conversion of the TiO2 surface at the atomistic level.

关键词： Oxides Interfaces Adsorption Layers Molecules

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Current-Density Regulating Lithium Metal Directional Deposition for Long Cycle-Life Li Metal Batteries

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2021年第35期60卷 19306-19313页

作者： Mao, Heng Yu, Wei Cai, Zhuanyun Liu, Guixian Liu, Limin Wen, Rui Su, Yaqiong Kou, Huari Xi, Kai Li, Benqiang Zhao, Hongyang Da, Xinyu Wu, Hu Yan, Wei Ding, Shujiang Xi An Jiao Tong Univ Xian Jiaotong Univ & Shaanxi Quantong Joint Res I Sch Chem Xian Key Lab Sustainable Energy Mat Chem Xian 710049 Peoples R China Xiamen Univ Collaborat Innovat Ctr Chem Energy Mat iChEM State Key Lab Phys Chem Solid Surfaces Xiamen 361005 Peoples R China Xiamen Univ Coll Chem & Chem Engn Dept Chem Xiamen 361005 Peoples R China Chinese Acad Sci Inst Chem CAS Research Educ Ctr Excellence Mol Sci Beijing Natl Lab Mol SciKey Lab Mol Nanostruct & Beijing 100190 Peoples R China Univ Michigan Dept Mech Engn Dearborn MI 48128 USA Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Dept Environm Sci & Engn Xian 710049 Peoples R China

Uncontrolled dendrite formation in the high energy density of lithium (Li) metal batteries (LMBs) may pose serious safety risks. While numerous studies have attempted to protect separators, these proposed methods fail to effectively inhibit upward dendrite growth that punctures through the separator. Here, we introduce a novel "orientated-growth" strategy that transfers the main depositional interface to the anode/current collector interface from the anode/separator interface. We placed a layer of cellulose/graphene carbon composite aerogel (CCA) between the current collector and the anode (LCL-bottom). This layer works as a charge organizer that induces a high current density and encourages Li to deposit at the anode/current collector interface. Both in situ and ex situ images of the electrode demonstrate that the anode part of the cell has been flipped;with the newly deposited particles facing the current collector and the smooth surface facing the separator. The electrode in half and full cells showed outstanding cyclic stability and rate capability, with the LCL-bottom/LFP full cell capable of maintaining 94% of its initial capacity after 1000 cycles.

关键词： anode/separator interface depositional interface transfer lithium metal battery long cycles

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Controllable Design of MoS2 Nanosheets Grown on Nitrogen-Doped Branched TiO2/C Nanofibers: Toward Enhanced Sodium Storage Performance Induced by Pseudocapacitance Behavior

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SMALL 2020年第1期16卷 e1904589页

作者： Wang, Ling Yang, Guorui Wang, Jianan Peng, Shengjie Yan, Wei Ramakrishna, Seeram Xi An Jiao Tong Univ Dept Environm Sci & Engn State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China Xi An Jiao Tong Univ MOE Key Lab Nonequilibrium Synth & Modulat Conden State Key Lab Elect Insulat & Power Equipment Dept Appl ChemSch Sci Xian 710049 Shaanxi Peoples R China Xi An Jiao Tong Univ Suzhou Inst Suzhou 215123 Peoples R China Natl Univ Singapore Dept Mech Engn Singapore 117574 Singapore

In this work, expanded MoS2 nanosheets grown on nitrogen-doped branched TiO2/C nanofibers (NBT/C@MoS2 NFs) are prepared through electrospinning and hydrothermal treatment method as anode materials for sodium-ion batteries (SIBs). The continuous 1D branched TiO2/C nanofibers provide a large surface area to grow expanded MoS2 nanosheets and enhance the electronic conductivity and cycling stability of the electrode. The large surface area and doping of nitrogen can facilitate the transfer of both Na+ ions and electrons. With the merits of these unique design and extrinsic pseudocapacitance behavior, the NBT/C@MoS2 NFs can deliver ultralong cycle stability of 448.2 mA h g(-1) at 200 mA g(-1) after 600 cycles. Even at a high rate of 2000 mA g(-1), a reversible capacity of 258.3 mA h g(-1) can still be achieved. The kinetic analysis demonstrates that pseudocapacitive contribution is the major factor to achieve excellent rate performance. The rational design and excellent electrochemical performance endow the NBT/C@MoS2 NFs with potentials as promising anode materials for SIBs.

关键词： electrospinning MoS2 nanosheets nitrogen-doped branched TiO2 C nanofibers pseudocapacitance sodium-ion batteries

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In situ grown MOFs and PVDF-HFP co-modified aramid gel nanofiber separator for high-safety lithium-sulfur batteries

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JOURNAL OF MATERIALS CHEMISTRY A 2022年第26期10卷 14098-14110页

作者： Liu, Jianwei Wang, Jianan Zhu, Lei Chen, Xin Yi, Gong Ma, Qianyue Sun, Shiyi Wang, Ning Cui, Xiangming Chai, Qinqin Feng, Jiangtao Yan, Wei Xi An Jiao Tong Univ Dept Environm Sci & Engn State Key Lab Multiphase Flow Power Engn 28 Xianning West Rd Xian 710049 Peoples R China Univ Surrey Fac Engn & Phys Sci Dept Chem & Proc Engn Guildford GU2 7XH Surrey England Weinan Normal Univ Sch Phys & Elect Engn Chaoyang St Weinan 714099 Peoples R China Univ Surrey Adv Technol Inst Guildford GU2 7XH Surrey England Xian Polytech Univ Environm & Chem Engn Xian 710048 Peoples R China Xian Hantang Anal & Test Co Ltd Xian 710201 Peoples R China

Safety-related issues have always been one of the most critical barriers hindering the large-scale popularization of high-energy-density storage systems. For lithium-sulfur (Li-S) batteries, conventional polyolefin separators with poor flash points and weak mechanical strength suffer from potential safety hazards that may cause fire and even explosion under extreme operating conditions. Herein, a thermotolerant poly-m-phenyleneisophthalamide (PMIA)-based gel polymer electrolyte separator (P-PMIA@ZIF-8) was designed by introducing high ion-conductive poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) and in situ-grown zeolitic imidazolate framework-8 (ZIF-8) secondary nanostructures. The P-PMIA@ZIF-8 separator exhibited high-flux Li-ion diffusion and effective "shuttle effect" suppression due to its abundant multilevel pore structure and strong physicochemical anchoring ability toward soluble polysulfides (Li2Sx) resulting from the ZIF-8 secondary nanostructures. High mechanical properties (tensile strength and puncture force of up to 15 MPa and 0.95 N) and excellent thermal stability (no dimensional change even at an elevated temperature of 200 degrees C) of the P-PMIA@ZIF-8 separator can further physically block lithium dendrite growth and prevent the occurrence of potential safety accidents. Accordingly, the Li-S batteries with the P-PMIA@ZIF-8 separator delivered a reversible capacity of 855 mA h g(-1) after 300 cycles at 0.2C with a slow capacity decay of 0.086% per cycle. Even under the conditions of lean electrolyte (E/S = 5 mL g(-1)) and low N/P ratio (2.0), the P-PMIA@ZIF-8 separator still exhibited a steady cycling performance with a high gravimetric energy density of 216 W h kg(cell)(-1), highlighting its bright prospects in future high-energy-density battery systems.

关键词： Separators

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Critical Mass Flux of Subcooled Liquid Leakage in a Nuclear Plant

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NUCLEAR SCIENCE AND engineering 2019年第12期193卷 1403-1410页

作者： Yin, Songtao Zhen, Hongdong Zhang, Lei Cheng, Bo Wang, Ningning Wang, Haijun State Key Lab Nucl Power Safety Monitoring Techno Shenzhen 518172 Guangdong Peoples R China Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China

Safety analyses of pressurized water reactors and boiling water reactors in the event of small-break loss-of-coolant accidents strongly depend on leakage rate predictions using two-phase critical flow models. The paper aims to revise the critical flow criterion and consider the nonequilibrium phenomena of critical flows in constructing a modified two-phase critical flow model. The model predictions exhibit strong similarities with the experimental values, with prediction deviations of 14.4% for mass fluxes and 19.3% for outlet pressure. The compiled code, according to the proposed model, can be exploited in pressure pipeline designs, providing the theoretical basis for leak-before-break analyses.

关键词： Leak before break two-phase critical flow critical mass flux calculation code

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Potential and transition of concentrated solar power: A case study of China

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SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS 2021年 44卷

作者： Qaisrani, Mumtaz A. Wei, Jinjia Khan, Liaquat Ali Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China Khwaja Fareed Univ Engn & Informat Technol Dept Mech Engn Rahim Yar Khan Pakistan

Elevating energy demand, depleting fossil fuel resources and environmental crisis has forced China to initiate ambitious plans to integrate renewable energy generation with the national grid. Efforts have been made by the government particularly in the 12th national 5-year plan to attenuate energy generation from carbon-emitting resources. Solar PV and Wind energy have been the focus of attention in the past ten years. Development of CSP in China is still at its infancy phase. The paper evaluates the potential of CSP development by assessing solar, water, land, climatic conditions and manmade resources as key criteria for suitable site selection of CSP plants in China. It assesses the current energy-mix of China and highlights the paradox of fossil fuel resources prevailing the energy portfolio. It presents the need for CSP in the current scenario to overcome the ever-growing energy demand, help decarbonization and environmental degradation. An analysis comprising of evaluation of strengths, weaknesses, opportunities and threats based on current trends, government policies, ground realities, statistical literature and relevant regulations is performed to review the CSP development in China. The results argue even though current development of CSP in China is slow and unnecessarily delayed and a few CSP plants are either altered significantly or even cancelled in past, particularly with its first phase of opening 20 CSP plants, the technology can be boosted if proper and timely measures are instigated by the stakeholders particularly the legislators. The sitting factors for CSP technologies concerning particular locations suggested in the current research can be valuable in the decision-making process for site and CSP technology selection. Recent history suggests that, even though the price of CSP plants in China under construction is still 40% lesser than plants being anywhere else, there was no significant development as planned in 2019, 2020 has been a little bett

关键词： Concentrated solar power in China SWOT analysis of CSP in China Solar thermal in China SWOT analysis Energy mix of China Solar potential in China

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Effects of pore structures on the movable fluid saturation in tight sandstones: A He8 formation example in Sulige Gasfield, Ordos Basin, China

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JOURNAL OF PETROLEUM SCIENCE AND engineering 2020年 192卷

作者： Hui, Wei Wang, Yueshe Ren, Dazhong Jin, Hui Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China Petrochina Branch Changqing Oilfeild Co 11 Xian 710016 Shaanxi Peoples R China Xian Shiyou Univ Coll Petr Engn Xian 710065 Shaanxi Peoples R China

A complex pore structure is a crucial factor influencing the movable fluid saturation in tight sandstones, which poses a significant challenge to the exploration and development of the He8 formation in the Sulige Gasfield. To confront this challenge, various experimental methods, including, thin section, scanning electron microscopy (SEM), cathode luminescence (CL), high pressure mercury injection (HPMI), constant rate mercury injection and nuclear magnetic resonance (NMR), were introduced to investigate the factors that affect the movable fluid saturation. The results showed that coarse to medium-grained quartz sandstone and lithic quartz sandstone were the dominant sandstone types. The main pore types were intercrystalline pores and dissolution pores. The mercury injection and NMR test results showed that the pore structure can be divided into three main types with different curve morphologies and different peak amplitudes. The pore structures were highly correlated with movable fluid saturation. Multiple factors were shown to influence the movable fluid saturation, including pore radius, throat radius, pore-throat radius ratio, sorting coefficient, pore mercury saturation and throat mercury saturation. Among these factors, throat radius and pore mercury saturation were dominant in influencing the movable fluid saturation in all three types. The throat mercury saturation had the greatest effect on type 3, demonstrating that the throat volume strongly contributed to the total volume in tight sandstones. The pore-throat radius ratio, and the sorting coefficient, had a degree of influence on the movable fluid saturation. Meanwhile, strong diagenesis was the internal reason for the complex pore structure that further influenced the movable fluid saturation. Mechanical compaction and cementation led to the rearrangement and compactness of detrital grains, which resulted in the reduction of effective space and the decline in the movable fluid saturation. Feldspar dissol

关键词： Movable fluid Pore structure NMR Throat radius Diagenesis Tight sandstone

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Experimental study on improving the properties of rock wool and glass wool by silica aerogel

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ENERGY AND BUILDINGS 2021年 247卷

作者： Yan, Qiuhui Meng, Zeyu Luo, Jieren Wu, Zhiju Xian Univ Architecture & Technol Sch Bldg Serv Sci & Engn Xian 710055 Peoples R China Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Peoples R China

Besides thermal insulation performance, waterproofness and mechanical strength are also important indexes for evaluating thermal insulation materials. In this paper, silica aerogel/rock wool (SA/RW) composite plates and silica aerogel/glass wool (SA/GW) composite plates were prepared by infiltration and atmospheric pressure drying method. The influence of silica aerogel mass fraction and infiltration time on thermal conductivity, short-term water absorption and compressive strength of composite plates were explored, and the modification effects of SA/RW and SA/GW composite plate under the optimum ratio were analyzed. The changes in microstructure before and after modification were obtained by SEM. The results showed that the addition of silica aerogel significantly changed the surface layer of inorganic fibers, which can form a relatively stable composite system. When the mass fraction of silica aerogel reached 8% and the infiltration time was 20 min, the thermal conductivity of SA/RW and SA/GW composite plate was 0.0330 W/(m.k) and 0.0263 W/(m.k), which were 26.7% and 20.3% lower than those before modification, and the apparent density reached 177.55 kg/m(3) and 53.61 kg/m(3), respectively. The short-term water absorption was 0.78 kg/m(3) and 0.65 kg/m(3), which was 35% and 36.2% lower than that before modification. The compressive strength was 42.6 kPa and 14 kPa, respectively, increased by 7% and 103% compared with that before modification. (C) 2021 Elsevier B.V. All rights reserved.

关键词： Insulation material Glass wool Rock wool Silica aerogel

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Dynamically structured bubbling in vibrated gas-fluidized granular materials

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PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED stateS OF AMERICA 2021年第35期118卷 e2108647118页

作者： Guo, Qiang Zhang, Yuxuan Padash, Azin Xi, Kenan Kovar, Thomas M. Boyce, Christopher M. Columbia Univ Dept Chem Engn New York NY 10027 USA Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Peoples R China

The dynamics of granular materials are critical to many natural and industrial processes;granular motion is often strikingly similar to flow in conventional liquids. Food, pharmaceutical, and clean energy processes utilize bubbling fluidized beds, systems in which gas is flowed upward through granular particles, suspending the particles in a liquid-like state through which gas voids or bubbles rise. Here, we demonstrate that vibrating these systems at a resonant frequency can transform the normally chaotic motion of these bubbles into a dynamically structured configuration, creating reproducible, controlled motion of particles and gas. The resonant frequency is independent of particle properties and system size, and a simple harmonic oscillator model captures this frequency. Discrete particle simulations show that bubble structuring forms because of rapid, local transitions between solid-like and fluid-like behavior in the grains induced by vibration. Existing continuum models for gas-solid flows struggle to capture these fluid-solid transitions and thus cannot predict the bubble structuring. We propose a constitutive relationship for solids stress that predicts fluid-solid transitions and hence captures the experimental structured bubbling patterns. Similar structuring has been observed by oscillating gas flowin bubbling fluidized beds. We show that vibrating bubbling fluidized beds can produce a more ordered structure, particularly as system size is increased. The scalable structure and continuum model proposed here provide the potential to address major issues with scale-up and optimal operation, which currently limit the use of bubbling fluidized beds in existing and emerging technologies.

关键词： granular material bubbles fluidization rheological modeling

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Multiple-relaxation-time lattice Boltzmann model for convection heat transfer in porous media under local thermal non-equilibrium condition

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PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS 2020年 545卷

作者： Liu, Qing Feng, Xiang-Bo Wang, Xiao-Lei Xian Univ Architecture & Technol Sch Resources Engn Xian 710055 Shaanxi Peoples R China Xijing Univ Shaanxi Key Lab Safety & Durabil Concrete Xian 710123 Shaanxi Peoples R China Xi An Jiao Tong Univ Sch Energy & Power Engn State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China Shaanxi Aviat Profess Tech Inst Hanzhong 723102 Shaanxi Peoples R China

In this work, a thermal multiple-relaxation-time (MRT) lattice Boltzmann (LB) model is proposed for simulating convection heat transfer in porous media under local thermal non-equilibrium (LTNE) condition. In the present model, the thermal non-equilibrium effects are incorporated into the model by adding source terms into the temperature-based MRT-LB equations. The discrete effects of the source terms are eliminated, and the temperatures of the fluid and solid phases are obtained through algebraic operations. Moreover, the error term which exists in the macroscopic temperature equation of the fluid phase is eliminated via a way that is consistent with the philosophy of the LB method. Numerical simulations show that thermal non-equilibrium natural convection problems can be well simulated. (C) 2019 Elsevier B.V. All rights reserved.

关键词： Lattice Boltzmann method Multiple-relaxation-time Convection heat transfer Porous media Local thermal non-equilibrium (LTNE) model

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