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Impact of chosen force fields and applied load on thin film lubrication

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Friction 2021年第5期9卷 1259-1274页

作者： Thi D.TA Hien D.TA Kiet A.TIEU Bach H.TRAN School of Mechanical MaterialsMechatronicsand Biomedical EngineeringUniversity of WollongongNSW 2522Australia Ho Chi Minh City University of Technology and Education Ho Chi Minh City 800010Vietnam

The rapid development of molecular dynamics(MD)simulations,as well as classical and reactive atomic potentials,has enabled tribologists to gain new insights into lubrication performance at the fundamental ***,the impact of adopted potentials on the rheological properties and tribological performance of hydrocarbons has not been researched *** extensive study analyzed the effects of surface structure,applied load,and force field(FF)on the thin film lubrication of *** lubricant film became more solid‐like as the applied load *** particular,with increasing applied load,there was an increase in the velocity slip,shear viscosity,and *** degree of ordering structure also changed with the applied load but rather *** was also significantly dependent on the surface *** chosen FFs significantly influenced the lubrication performance,rheological properties,and molecular *** adaptive intermolecular reactive empirical bond order(AIREBO)potential resulted in more significant liquid‐like behaviors,and the smallest velocity slip,degree of ordering structure,and shear stress were compared using the optimized potential for liquid simulations of united atoms(OPLS‐UAs),condensed‐phase optimized molecular potential for atomic simulation studies(COMPASS),and ***,classical potentials,such as OPLS‐UA and COMPASS,exhibit more solid‐like behavior than reactive potentials ***,owing to the solid‐like behavior,the lubricant temperatures obtained from OPLS‐UA and COMPASS were much lower than those obtained from AIREBO and *** increase in shear stress,as well as the decrease in velocity slip with an increase in the surface potential parameterζ,remained conserved for all chosen FFs,thus indicating that the proposed surface potential parameterζfor the COMPASS FF can be verified for a wide range of atomic models.

关键词： molecular dynamics simulation force fields applied load tribofilm hydrocarbon

On Systems of Boundary Value Problems for Differential Inclusions

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Acta Mathematica Sinica,English Series 2007年第3期23卷 549-556页

作者： Lynn ERBE Christopher C.TISDELL Patricia J.Y.WONG Department of Mathematics The University of Nebraska-LincolnLincolnNE 68588-0130USA School of Mathematics and Statistics The University of New South WalesSydney 2052Australia School of Electrical and Electronic Engineering Nanyang Technological University50 Nanyan9 AvenueSingapore 639798Singapore

Herein we consider the existence of solutions to second-order, two-point boundary value problems （BVPs） for systems of ordinary differential inclusions. Some new Bernstein-Nagumo conditions are presented that ensure a priori bounds on the derivative of solutions to the differential inclusion. These a priori bound results are then applied, in conjunction with appropriate topological methods, to prove some new existence theorems for solutions to systems of BVPs for differential inclusions. The new conditions allow of the treatment of systems of BVPs without growth restrictions.

关键词： boundary value problem, systems of differential inclusions, existence of solutions a priori bounds Bernstein-Nagumo condition

Chloramine demand estimation using surrogate chemical and microbiological parameters

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Journal of Environmental Sciences 2017年第7期29卷 1-7页

作者： Sina Moradi Sanly Liu Christopher W.K.Chow John van Leeuwen David Cook Mary Drikas Rose Amal School of Chemical Engineering The University of New South Wales Australian Water Quality Centre SA Water Corporation Centre for Water Management and Reuse School of Natural and Built EnvironmentsUniversity of South Australia

A model is developed to enable estimation of chloramine demand in full scale drinking water supplies based on chemical and microbiological factors that affect chloramine decay rate via nonlinear regression analysis *** model is based on organic character（specific ultraviolet absorbance（SUVA）） of the water samples and a laboratory measure of the microbiological（Fm） decay of *** applicability of the model for estimation of chloramine residual（and hence chloramine demand） was tested on several waters from different water treatment plants in Australia through statistical test analysis between the experimental and predicted *** showed that the model was able to simulate and estimate chloramine demand at various times in real drinking water *** elucidate the loss of chloramine over the wide variation of water quality used in this study,the model incorporates both the fast and slow chloramine decay *** significance of estimated fast and slow decay rate constants as the kinetic parameters of the model for three water sources in Australia was *** was found that with the same water source,the kinetic parameters remain the *** modelling approach has the potential to be used by water treatment operators as a decision support tool in order to manage chloramine disinfection.

关键词： Chloramine demand Drinking water treatment plants Modelling

Developing a chloramine decay index to understand nitrification:A case study of two chloraminated drinking water distribution systems

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Journal of Environmental Sciences 2017年第7期29卷 170-179页

The management of chloramine decay and the prevention of nitrification are some of the critical issues faced by water utilities that use chloramine as a *** this study,potential association between high performance size exclusion chromatography（HPSEC）data obtained with multiple wavelength Ultraviolet（UV） detection from two drinking water distribution systems in Australia and nitrification occurrence was *** increase in the absorbance signal of HPSEC profiles with UV detection at λ = 230 nm between apparent molecular weights of 200 to 1000 Da was observed at sampling sites that experienced rapid chloramine decay and nitrification while its absorbance signal at λ =254 nm decreased.A chloramine decay index（C.D.I） defined as the ratio of area beneath the HPSEC spectra at two different wavelengths of 230 and 254 nm,was used in assessing chloramine decay *** *** of waters at locations that experienced nitrification were consistently higher than locations not experiencing nitrification.A simulated laboratory study showed that the formation of nitrite/nitrate and/or soluble microbial products and/or the release of extracellular polymeric substances（EPS） during nitrification may contribute to the *** findings suggest that C.D.I derived from HPSEC with multiple wavelength UV detection could be an informative index to track the occurrence of rapid chloramine decay and nitrification.

关键词： HPSEC Water distribution systems Nitrification Chloramine decay

Effects of nanostructure on clean energy: big solutions gained from small features

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Science Bulletin 2015年第24期60卷 2083-2090页

作者： Jinyan Xiong Chao Han Zhen Li Shixue Dou Institute for Superconducting and Electronic Materials Australian Institute for Innovative Materials University of Wollongong School of Radiation Medicine and Radiation Protection Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education InstitutionsSoochow University

The increasing energy consumption and environmental concerns have driven the development of costeffective, high-efficiency clean energy. Advanced functional nanomaterials and relevant nanotechnologies are playing a crucial role and showing promise in resolving some energy issues. In this view, we focus on recent advances of functional nanomaterials in clean energy applications, including solar energy conversion, water splitting, photodegradation, electrochemical energy conversion and storage, and thermoelectric conversion, which have attracted considerable interests in the regime of clean energy.

关键词： nanostructures Photocatalysis Solar energy -Electrochemical energy conversion and storage Thermoelectric conversion

A DYNAMICS APPROACH TO THE COMPUTATION OF EIGENVECTORS OF MATRICES

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Journal of Computational Mathematics 2005年第6期23卷 657-672页

作者： S. Jiménez L. Vézquez Colaborador honorifico Dept. Matemátiea AplicadaUniversidad Complutense de Madrid 28040 Madrid Spain Dept. Matemdtica Aplicada Facultad de Informática Universidad Complutense de Madrid 28040 Madrid Spain Centro de Astrobiologla CSIC/INTA 28850 Torrejón de Ardoz Madrid Spain

We construct a family of dynamical systems whose evolution converges to the eigenvectors of a general square matrix, not necessarily symmetric. We analyze the convergence of those systems and perform numerical tests. ... 详细信息

关键词： Smallest real eigenvalue Iterative method

The role of tungsten-related elements for improving the electrochemical performances of cathode materials in lithium ion batteries

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Tungsten 2021年第3期3卷 245-259页

作者： Yong-Qi Sun Weng Fu Yu-Xiang Hu James Vaughan Lian-Zhou Wang Nanomaterials Centre School of Chemical Engineering and Australian Institute for Bioengineering and NanotechnologyThe University of QueenslandBrisbaneQLD 4072Australia School of Chemical Engineering The University of QueenslandBrisbaneQLD 4072Australia

Lithium ion batteries using Ni-Co-Mn ternary oxide materials(NCMs)and Ni-Co-Al materials(NCAs)as the cathode materials are dominantly employed to power the electric vehicles(EVs).Increasing the driving range of EVs necessitates an increase of Ni content to improve the energy densities,which,however,degrades the cycle *** we review the doping/coating of tungsten and related elements to improve the electrochemical performance of these cathodes especially the cycle *** selection of tungsten and related elements is based on their special properties including the high valence state,strong bonding with oxygen and the large ionic *** improvement of cycle stability mainly results from two features:(1)the enhancement of bulk structure stability upon doping(Mo,W,Ta,Nb)and(2)the resistance of side reactions of electrode/electrolyte by the surficial layer induced by direct coating(V,W,Nb)or bulk *** the recent high Ni materials,the formation of Ni2+and its migration to the Li layer induced by these doped/coated tungsten-related elements,and the presence of spinel or rock-salt phase before cycling contributes to improving the cycle *** key challenges are the selection of an optimized additive concentration and the fundamental understanding of the reaction mechanism,which will provide insightful guidance for maximizing the electrochemical performance of the state-of-the-art lithium-ion batteries at minimal additional process costs.

关键词： Nickel-cobalt-manganese oxide cathodes Electrochemical performances Tungsten and related elements Doping/coating

Enhanced High-Temperature Cycling Stability of Garnet-Based All Solid-State Lithium Battery Using a Multi-Functional Catholyte Buffer Layer

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Nano-Micro Letters 2024年第7期16卷 59-73页

作者： Leqi Zhao Yijun Zhong Chencheng Cao Tony Tang Zongping Shao WA School of Mines:Minerals Energy and Chemical EngineeringCurtin UniversityPerthWA 6102Australia

The pursuit of safer and high-performance lithium-ion batteries(LIBs)has triggered extensive research activities on solid-state batteries,while challenges related to the unstable electrode-electrolyte interface hinder their practical *** has been used extensively to improve the cathode-electrolyte interface in garnet-based all-solid-state LIBs(ASSLBs),while it introduces new concerns about thermal *** this study,we propose the incorporation of a multi-functional flame-retardant triphenyl phos-phate additive into poly(ethylene oxide),acting as a thin buffer layer between LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811)cathode and garnet *** electrochemical stability tests,cycling performance evaluations,interfacial thermal stability analysis and flammability tests,improved thermal stability(capacity retention of 98.5%after 100 cycles at 60℃,and 89.6%after 50 cycles at 80℃)and safety characteristics(safe and stable cycling up to 100℃)are *** on various materials characterizations,the mechanism for the improved thermal stability of the interface is *** results highlight the potential of multi-functional flame-retardant additives to address the challenges associated with the electrode-electrolyte interface in ASSLBs at high *** thermal modification in ASSLBs operating at elevated temperatures is also essential for enabling large-scale energy storage with safety being the primary concern.

关键词： Solid-state battery Cathode electrolyte interlayer Flame-retardant additive Cycling stability Interfacial stability

Electrolyte Solvation Structure Design for High Voltage Zinc-Based Hybrid Batteries

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Energy & Environmental Materials 2023年第4期6卷 239-247页

作者： Pauline Jaumaux Shijian Wang Shuoqing Zhao Bing Sun Guoxiu Wang Centre for Clean Energy Technology School of Mathematical and Physical SciencesFaculty of ScienceUniversity of Technology SydneyUltimo NSW 2007Australia

Zinc(Zn)metal anodes have enticed substantial curiosity for large-scale energy storage owing to inherent safety,high specific and volumetric energy capacities of Zn metal ***,the aqueous electrolyte traditionally employed in Zn batteries suffers severe decomposition due to the narrow voltage stability ***,we introduce N-methylformamide(NMF)as an organic solvent and modulate the solvation structure to obtain a stable organic/aqueous hybrid electrolyte for high-voltage Zn *** is not only extremely stable against Zn metal anodes but also reduces the free water molecule availability by creating numerous hydrogen bonds,thereby accommodating high-voltage Zn‖LiMn_(2)O_(4)*** introduction of NMF prevented hydrogen evolution reaction and promoted the creation of an Frich solid electrolyte interphase,which in turn hampered dendrite growth on Zn *** Zn‖LiMn_(2)O_(4)full cells delivered a high average Coulombic efficiency of 99.7%over 400 cycles.

关键词： aqueous electrolytes electrolyte solvation structures high-voltage zinc batteries hybrid batteries