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

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 fundamenta. ***,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 obta.ned from OPLS‐UA and COMPASS were much lower than those obta.ned 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

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Unit-cell design for two-dimensional phase-field simulation of microstructure evolution in single-crysta. Ni-based superalloys during solidification

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Progress in Natural Science:Materials International 2017年第6期27卷 678-686页

作者： Dongjia Cao Na ta.Lijun Zhang Sta.e Key Lab of Powder Meta.lurgy Central South University Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) Ruhr-University Bochum

Phase-field simulation serves as an effective tool for quantita.ive characterization of microstructure evolution in single-crysta. Ni-based superalloys during solidification nowadays. The classic unit cell is either limited to γdendrites along crysta. orienta.ion or too ideal to cover complex morphologies for γ dendrites. An attempt to design the unit cell for two-dimensional(2-D) phase-field simulations of microstructure evolution in single-crysta. Ni-based superalloys during solidification was thus performed by using the MICRESS(MICRostructure Evolution Simulation Software) in the framework of the multi-phase-field(MPF) model,and demonstrated in a commercial TMS-113 superalloy. The coupling to CALPHAD(CALculation of PHAse Diagram) thermodynamic data.ase was realized via the TQ interface and the experimenta. diffusion coefficients were utilized in the simulation. Firstly, the classic unit cell with a single γ dendrite along crysta. orienta.ion was employed for the phase-field simulation in order to reproduce the microstructure ***, such simple unit cell was extended into the cases with two other different crysta. orienta.ions, i.e., and . Thirdly, for crysta. orienta.ions, the effect of γ dendritic orienta.ions and unit cell sizes on microstructure and microsegregation was comprehensively studied, from which a new unit cell with multiple γdendrites was proposed. The phase-field simulation with the newly proposed unit cell was further performed in the TMS-113 superalloy, and the microstructure features including the competitive growth of γ dendrites,microsegregation of different solutes and distribution of γ′ grains, can be nicely reproduced.

关键词： Ni-based superalloys Solidification Microstructure Phase-field simulation Unit cell

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Effects of rhamnolipid biosurfacta.t JBR425 and synthetic surfacta.t Surfynol465 on the peroxidase-cata.yzed oxidation of 2-naphthol

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Journal of Environmenta. Sciences 2013年第7期25卷 1431-1440页

作者： Ivanec-Goranina Rūta.Kulys Juozas Department of Chemistry and Bioengineering Faculty of Fundamental Sciences Vilnius Gediminas Technical University Institute of Biochemistry Vilnius University

The kinetics of the recombinant Coprinus cinereus peroxidase-cata.yzed2-naphthol oxidationwas investigated in the presence of rhamnolipid biosurfacta.t JBR425 and synthetic surfacta.t Surfynol465 at pH 5.5 and25°C,with concentrations of （bio）surfacta.ts both less than critical micelle concentrations （CMC） and larger than CMC. Itwas shown that monomers of JBR425 aswell as monomers of Surfynol465 had an enhancing effect on the conversion of2-naphthol indose response manner anddid not influence the initial rate of 2-naphthol oxidation. The resultswere accounted by a scheme,which conta.ns a sta.ium of enzyme inhibition by oligomeric2- naphthol oxidation products. The action of the biosurfacta.t＇s （or synthetic surfacta.t＇s） monomerswas explained by avoidance of the enzyme active center clothingwith oligomers. Similar results havedemonstrated the potential of rhamnolipid biosurfacta.t JBR425due to its biodegradability. When biosurfacta.ts＇ concentrations are larger than CMC, （bio）surfacta.ts have an opposite effect on the oxidation of2-naphthol by peroxidase.

关键词： oxidation peroxidase biosurfacta.t critical micelle concentration

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Soil Respiration, Microbial Biomass and Nutrient Availability in Soil After Addition of Residues with Adjusted N and P Concentrations

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Pedosphere 2017年第1期27卷 76-85页

作者： Trung ta.NGUYEN Petra MARSCHNER School of Agriculture Food and Wine The University of Adelaide Adelaide 5005 (Australia)

Microbial activity and nutrient release are known to be influenced by organic matter properties,but it is difficult to separate the effect of C/N ratio from that of C/P ratio because in most plant residues both ratios are either high or *** incubation experiment was conducted to investigate the effects of reducing the C/N and C/P ratios of slowly decomposable plant residues(young eucalyptus leaves,mature wheat straw,and sawdust) to those of rapidly decomposable residues(young kikuyu shoots) on soil respiration,microbial biomass,and N and P *** C/N and C/P ratios of the former were adjusted to 15 and 89,respectively,by adding N as(NH_4)_2SO_4,P as KH_2PO_4 or both and residues were added at 10 g C kg-1 to a silt *** respiration was measured over21 d;microbial biomass C(MBC) and available N and P were measured on days 0,7,and *** to the unamended soil,addition of kikuyu increased cumulative respiration 20-fold,MBC concentration 4 to 8-fold,and available P concentration up to4-fold,whereas the increase in available N concentration was small and *** respiration and MBC concentration were low in the sawdust-amended soil and were not influenced by reducing the C/N and C/P *** respiration with original wheat and eucalyptus was 30%-40%of that with *** the C/N ratio alone or both C/N and C/P ratios increased cumulative respiration and MBC concentration 2-fold compared to the original wheat and eucalyptus,whereas reducing the C/P ratio had little *** the experiment,the available N concentration after addition of residues with reduced C/N ratio increased in the following order of eucalyptus < wheat < *** independently lowering the C/N and C/P ratios,microbial activity was more limited by C and N than ***,lowering the C/N ratio of very slowly decomposable sawdust had no effect on soil respiration and MBC concentration,suggesting that other properties such as concentration of poor

关键词： C/N ratio C/P ratio microbial activity nutrient immobilisation nutrient mineralisation

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Sorption of Water-Extracta.le Organic Carbon in Various Clay Subsoils: Effects of Soil Properties

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Pedosphere 2016年第1期26卷 55-61页

作者： Trung ta.NGUYEN Petra MARSCHNER School of Agriculture Food and Wine The University of Adelaide

Clay-rich subsoils are added to sandy soils to improve crop yield and increase organic carbon （C） sequestration; however, little is known about the influence of clay subsoil properties on organic C sorption and desorption. Batch sorption experiments were conducted with nine clay subsoils with a range of properties. The clay subsoils were shaken for 16 h at 4 ℃with water-extracta.le organic C （WEOC, 1 224 g C L-1） from mature wheat residue at a soil to extract ratio of 1：10. After removal of the supernata.t, the residual pellet was shaken with deionised water to determine organic C desorption. The WEOC sorption was positively correlated with smectite and illite contents, cation exchange capacity （CEC） and tota. organic C, but negatively correlated with kaolinite content. Desorption of WEOC expressed as a percenta.e of WEOC sorbed was negatively correlated with smectite and illite contents, CEC, tota. and exchangeable calcium （Ca） concentrations and clay content, but positively correlated with kaolinite content. The relative importa.ce of these properties varied among soil types. The soils with a high WEOC sorption capacity had medium CEC and their dominant clay minerals were smectite and illite. In contrast, kaolinite was the dominant clay mineral in the soils with a low WEOC sorption capacity and low-to-medium CEC. However, most soils had properties which could increase WEOC sorption as well as those that could decrease WEOC sorption. The relative importa.ce of properties increasing or decreasing WEOC sorption varied with soils. The soils with high desorption had a low tota. Ca concentration, low-to-medium CEC and low clay content, whereas the soils with low desorption were characterised by medium-to-high CEC and smectite and illite were the dominant clay minerals. We conclude that WEOC sorption and desorption depend not on a single property but rather a combination of several properties of the subsoils in this study.

关键词： cation exchange capacity, clay mineral illite, kaolinite smectite

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MeteoRead: Client Software for Inserting Observed Atmospheric Data.into MySQL<sub>TM</sub>Data.ase and Downloading them into Different File Format

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Journal of Software Engineering and Applications 2021年第10期14卷 563-574页

作者： Beáta.Szabó-ta.ács ta.ás ta.ács Aleš Roček Department of Atmospheric Matter Fluxes and Long-Range Transport Global Change Research Institute Brno Czech Republic Faculty of Engineering and Information Technology University of Pécs Pécs Hungary Institute of Computer Science Masaryk University Brno Czech Republic

The investigation of the tendency of climate change and its effects on ecology, economy and sociology is essential for long term policy making. The long-term measurement of the physical and chemical properties of the atmosphere with sta.e-of-the-arts instruments provides high-quality data.for these studies. The evaluated data.are stored in really special file structures and formats that cannot be inserted in one common data.ase. Moreover, the observed data.usually available in ASCII format and the users sometimes need to convert them in other format. The file conversion is usually time consuming procedure and can contribute to the uncerta.nties. MeteoRead is a client data.ase software that imports the observed atmospheric data.e.g. wind direction, wind speed, aerosol particle concentration etc. and makes them available in different file formats, which are most commonly used in climate research. This JavaTM based program applies the Structured Query Language (SQL) functions such as ta.le creation on a data.ase server, data.or figures insertion into the ta.le and data.selection via Graphical User Interface. The selected data.can be stored in NetCDF, HDF5, Data.ase or TXT file formats and the figures can be available in PNG, JPG, JPNG, PDF or GIF file formats. The program was tested on Linux and Windows platforms with different JavaTM Development Kit. The MeteoRead is planned to be developed to visualizing the annual, seasonal, monthly, daily or hourly average value of the selected data.and to use the functionality of the SQL data.ase to calculate various mathematical and sta.istical correlations.

关键词： JavaTM Language MySQLTM Data.ase Atmospheric Data Global Change

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ＬＯＣＡＬＥＸＡＣＴＢＯＵＮＤＡＲＹＣＯＮＴＲＯＬＬＡＢＩＬＩＴＹＦＯＲＡＣＬＡＳＳＯＦＱＵＡＳＩＬＩＮＥＡＲＨＹＰＥＲＢＯＬＩＣＳＹＳＴＥＭＳ

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Chinese Annals of Mathematics,Series B 2002年第2期23卷 209-218页

作者：ＬＩＴＡ－ＴＳＩＥＮＲＡＯ ВＯＰＥＮＧＤｅｐａｒｔｍｅｎｔｏｆＭａｔｈｅｍａｔｉｃｓＦｕｄａｎＵｎｉｖｅｒｓｉｔｙＩｎｓｔｉｔｕｔｄｅＲｅｃｈｅｒｃｈｅＭａｔｈｅｍａｔｉｑｕｅＡｖａｎｃｅｅＳｈａｎｇｈａｉ２００４３３ＣｈｉｎａＥ－ｍａｉｌ:ｄｑｌｉ＠ｆｕｄａｎ．ｅｄｕ．ｃｎＵｎｉ

For a class of mixed initial-boundary value problem for general quasilinear hyperbolic systems, this paper esta.lishes the local exact boundary controllability with boundary controls only acting on one end. As an application, the authors show the local exact boundary controllability for a kind of nonlinear vibrating string problem.

关键词： Exact boundary controllability Quasilinear hyperbolic system Nonlinear vibrating string equation

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Bottomonium Spectrum with Screened Potential

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Communications in Theoretical Physics 2009年第10期52卷 653-661页

作者： LI Bai-Qing CHAO Kuang-ta Department of Physics and Sta.e Key Laboratory of Nuclear Physics and Technology Peking University Beijing 100871 China Department of Physics Huzhou Teachers College Huzhou 313000 China

As a sister work of[Phys. Rev. D 79 （2009） 094004], we incorporate the color-screening effect due to light quark pair creation into the heavy quark-antiquark potential, and investigate the effects of screened potential on the spectrum of bottomonimn. We calculate the masses, electromagnetic decays, and E1 transitions of bottomonium sta.es. We find that the fine splittings between χbJ （J = 0, 1, 2） sta.es are in good agreement with experimenta. data. and the E1 transition rates of γ（2S） → γχbJ（1P） and γ（3S） →γχbJ（2P）（J = 0, 1, 2） all agree with data.within experimenta. errors. In particular, the mass of γ（6S） is lowered down to match that of the γ（11020）, which is smaller than the predictions of the linear potential models by more than 100 MeV. Comparison between charmonium and bottomonium in some related problems is also discussed.

关键词： color-screening effect Bottomonium

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On the Non-Commuta.ive Neutrix Product of the Distributions x＋^λ and x^＋μ

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Acta.Mathematica Sinica,English Series 2006年第6期22卷 1639-1644页

作者： B.FISHER K.ta. Department of Mathematics University of Leicester Department of Mathematics Cankaya University

Let f and g be distributions and let gn = （g ＊ δn）（x）, where δn （x） is a certa.n converging to the Dirac delta.function. The non-commuta.ive neutrix product fog of f and g to be the limit of the sequence {fgn }, provided its limit h exists in the sense that sequence is defined N-lim n-∞（f（x）g,, （x）, φ（x）〉 = （h（x）, φ（x）},for all functions p in 2. It is proved that （x^λ＋1n^px＋）0（x^μ＋1n^qx＋）=x＋^λμ1n^p＋qx＋,（x^λ-1n^qx-）=x-^λ＋μ1n^p＋qx-,for λ＋μ〈-1; λ,μ, λ＋μ≠-1,-2…and p,q=0,1,2……

关键词： distribution delta.function product of distributions

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Blood Pressure and Heart Rate Measurements Using Photoplethysmography with Modified LRCN

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Computers, Materials & Continua 2022年第4期71卷 1973-1986页

作者： Chih-ta.Yen Cheng-Hong Liao Department of Electrical Engineering Taiwan Ocean UniversityKeelung City202301Taiwan Department of Electrical Engineering National Formosa UniversityYunlin County632Taiwan

In this study,single-channel photoplethysmography(PPG)signals were used to estimate the heart rate(HR),diastolic blood pressure(DBP),and systolic blood pressure(SBP).A deep learning model was proposed using a long-term recurrent convolutional network(LRCN)modified from a deep learning algorithm,the convolutional neural network model of the modified inception deep learning module,and a long short-term memory network(LSTM)to improve the model’s accuracy of BP and HR *** PPG data.of 1,551 patients were obta.ned from the University of California Irvine Machine Learning *** to design a filter of PPG signals and how to choose the loss functions for deep learning model were also discussed in the ***,the sta.ility of the proposed model was tested using a 10-fold cross-validation,with an MAE±SD of 2.942±5.076 mmHg for SBP,1.747±3.042 mmHg for DBP,and 1.137±2.463 bpm for the *** with its existing counterparts,the model enta.led less computa.ional load and was more accurate in estimating SBP,DBP,and *** results esta.lished the validity of the model.

关键词： Photoplethysmography(PPG)signal deep learning blood pressure systolic blood pressure(SBP) diastolic blood pressure(DBP) heart rate(HR)

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