Study on Effect of Gd (III) Speciation on Ca (II) Speciationin Human Blood Plasma by Computer Simulation

Ca (II) speciation and effect of Gd (III) speciation on Ca (II) speciation in human blood plasma were studied by computer simulation. [CaHCO3](-) is a predominant compound species of Ca (II). Gd (III) can compete with Ca (II) for biological molecules. The presence of Gd (III) results in a increase of concentration of free Ca (II) and a decrease of concentration of Ca (II) compounds.

COMPUTER SIMULATION OF EFFECT OF ORIENTATION DIFFERENCE ON MECHANICAL PROPERTIES OF BICRYSTALLINE SPECIMENS

Based on the experimental results of the work-hardening processes of single crystals,the ac- commodation processes of polycrvstal deformation and the assumption of idealized polycrystal,the stress-strain relation of elasto-plastic deformation crystal was derived.The effect of orientation difference on the mechanical properties of the bicrvstalline specimens of aluminum was simulated by means of the finite element method(FEM)of elasto-plastic crystal.The results are in good agreement with the experimental results made by Clark and Chalmers in 1954.

Computer Simulation for Effect of Tb^(3+) on Ca^(2+)Speciation in Human Plasma

Effect of Tb 3+ on Ca 2+ speciation in human plasma was studied by means of the computer program of MINTEQA2. When Tb 3+ ions are not added into the system, Ca 2+ ions mostly distribute in free Ca 2+ (74.7%) and the surplus distributes in Ca 2+ complexes, such as [CaHCO 3] +(7.9%), [Ca(Lac)] +(6.4%), CaHPO 4 (1 3%), [CaHistidinateThreoninateH 3] 3+ (2.4%), [CaCitrateHistidinateH 2] (2.3%) and CaCO 3(1.1%). Tb 3+ can compete with Ca 2+ for inorganic as well as biological ligands. An increase of concentration of Tb 3+ in the system results in an increase of content of free Ca 2+ and a decrease of contents of Ca 2+ complexes.

Computer simulation for the effect of coherent strain on the precipitation progress of binary alloy

Based on the microscopic elasticity theory and microscopic diffusion equation, the precipitation progress of the binary alloys including coherent strain energy was studied. The results show that coherent strain has obvious effect on the coherent two-phase morphology and precipitation mechanism. With the increase of coherent strain energy, the particles shape changes from the randomly distributed equiaxed particels to elliptical precipitate shapes,their arrangement orientation increases; in the late stage of precipitation, the particle arrangement presents obvious directionality along the [10]and[01]directions, and the precipitation mechanism of alloy changes from typical spinodal decomposition mechanism to the mixture process which possesses the characteristics of both non-classical nucleation growth and spinodal decomposition mechanisms.

Simulation of the Ecosystem Productivity Responses to Aerosol Diffuse Radiation Fertilization Effects over the Pan-Arctic during 2001–19

The pan-Arctic is confronted with air pollution transported from lower latitudes.Observations have shown that aerosols help increase plant photosynthesis through the diffuse radiation fertilization effects(DRFEs).While such DRFEs have been explored at low to middle latitudes,the aerosol impacts on pan-Arctic ecosystems and the contributions by anthropogenic and natural emission sources remain less quantified.Here,we perform regional simulations at 0.2o×0.2ousing a well-validated vegetation model(Yale Interactive terrestrial Biosphere,YIBs)in combination with multi-source of observations to quantify the impacts of aerosol DRFEs on the net primary productivity(NPP)in the pan-Arctic during 2001-19.Results show that aerosol DRFEs increase pan-Arctic NPP by 2.19 Pg C(12.8%)yr^(-1)under clear-sky conditions,in which natural and anthropogenic sources contribute to 8.9% and 3.9%,respectively.Under all-sky conditions,such DRFEs are largely dampened by cloud to only 0.26 Pg C(1.24%)yr^(-1),with contributions of 0.65% by natural and 0.59% by anthropogenic species.Natural aerosols cause a positive NPP trend of 0.022% yr^(-1)following the increased fire activities in the pan-Arctic.In contrast,anthropogenic aerosols induce a negative trend of-0.01% yr^(-1)due to reduced emissions from the middle latitudes.Such trends in aerosol DRFEs show a turning point in the year of 2007 with more positive NPP trends by natural aerosols but negative NPP trends by anthropogenic aerosols thereafter.Though affected by modeling uncertainties,this study suggests a likely increasing impact of aerosols on terrestrial ecosystems in the pan-Arctic under global warming.

Gyro-Landau-fluid simulations of impurity effects on ion temperature gradient driven turbulence transport

The effects of impurities on ion temperature gradient(ITG)driven turbulence transport in tokamak core plasmas are investigated numerically via global simulations of microturbulence with carbon impurities and adiabatic electrons.The simulations use an extended fluid code(ExFC)based on a four-field gyro-Landau-fluid(GLF)model.The multispecies form of the normalized GLF equations is presented,which guarantees the self-consistent evolution of both bulk ions and impurities.With parametric profiles of the cyclone base case,well-benchmarked ExFC is employed to perform simulations focusing on different impurity density profiles.For a fixed temperature profile,it is found that the turbulent heat diffusivity of bulk ions in a quasi-steady state is usually lower than that without impurities,which is contrary to the linear and quasilinear predictions.The evolutions of the temperature gradient and heat diffusivity exhibit a fast relaxation process,indicating that the destabilization of the outwardly peaked impurity profile is a transient state response.Furthermore,the impurity effects from different profiles can obviously influence the nonlinear critical temperature gradient,which is likely to be dominated by linear effects.These results suggest that the improvement in plasma confinement could be attributed to the impurities,most likely through adjusting both heat diffusivity and the critical temperature gradient.

Gyrokinetic simulations of the kinetic electron effects on the electrostatic instabilities on the ITER baseline scenario

The linear and nonlinear simulations are carried out using the gyrokinetic code NLT for the electrostatic instabilities in the core region of a deuterium plasma based on the International Thermonuclear Experimental Reactor(ITER)baseline scenario.The kinetic electron effects on the linear frequency and nonlinear transport are studied by adopting the adiabatic electron model and the fully drift-kinetic electron model in the NLT code,respectively.The linear simulations focus on the dependence of linear frequency on the plasma parameters,such as the ion and electron temperature gradientsκ_(Ti,e)≡R=L_(Ti,e),the density gradientκ_(n)≡R/L_(n)and the ion-electron temperature ratioτ=T_(e)=T_(i).Here,is the major radius,and T_(e)and T_(i)denote the electron and ion temperatures,respectively.L_(A)=-(δ_(r)lnA)^(-1)is the gradient scale length,with denoting the density,the ion and electron temperatures,respectively.In the kinetic electron model,the ion temperature gradient(ITG)instability and the trapped electron mode(TEM)dominate in the small and large k_(θ)region,respectively,wherek_(θ)is the poloidal wavenumber.The TEMdominant region becomes wider by increasing(decreasing)κ_(T_(e))(κ_(T_(i)))or by decreasingκ_(n).For the nominal parameters of the ITER baseline scenario,the maximum growth rate of dominant ITG instability in the kinetic electron model is about three times larger than that in the adiabatic electron model.The normalized linear frequency depends on the value ofτ,rather than the value of T_(e)or T_(i),in both the adiabatic and kinetic electron models.The nonlinear simulation results show that the ion heat diffusivity in the kinetic electron model is quite a lot larger than that in the adiabatic electron model,the radial structure is finer and the time oscillation is more rapid.In addition,the magnitude of the fluctuated potential at the saturated stage peaks in the ITGdominated region,and contributions from the TEM(dominating in the higher k_(θ)region)to the nonlinear transport can be neglected.In the adiabatic electron model,the zonal radial electric field is found to be mainly driven by the turbulent energy flux,and the contribution of turbulent poloidal Reynolds stress is quite small due to the toroidal shielding effect.However,in the kinetic electron model,the turbulent energy flux is not strong enough to drive the zonal radial electric field in the nonlinear saturated stage.The kinetic electron effects on the mechanism of the turbulence-driven zonal radial electric field should be further investigated.

Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides.In this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium hydride.The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology.The ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q.An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection behaviour.Interestingly,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial energy.However,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack propagation.This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

Simulation of magnetization process and Faraday effect of magnetic bilayer films

We described ferromagnetic film and bilayer films composed of two ferromagnetic layers coupled through antiferromagnetic interfacial interaction by classical Heisenberg model and simulated their magnetization state,magnetic permeability,and Faraday effect at zero and finite temperature by using the Landau–Lifshitz–Gilbert(LLG)equation.The results indicate that in a microwave field with positive circular polarization,the ferromagnetic film has one resonance peak while the bilayer film has two resonance peaks.However,the resonance peak disappears in ferromagnetic film,and only one resonance peak emerges in bilayer film in the negative circularly polarized microwave field.When the microwave field’s frequency exceeds the film’s resonance frequency,the Faraday rotation angle of the ferromagnetic film is the greatest,and it decreases when the thickness of the two halves of the bilayer is reduced.When the microwave field’s frequency remains constant,the Faraday rotation angle fluctuates with temperature in the same manner as spontaneous magnetization does.When a DC magnetic field is applied in the direction of the anisotropic axis of the film,the Faraday rotation angle varies with the DC magnetic field and shows a similar shape of the hysteresis loop.

Novel Methodologies for Preventing Crack Propagation in Steel Gas Pipelines Considering the Temperature Effect

Using the software ANSYS-19.2/Explicit Dynamics,this study performedfinite-element modeling of the large-diameter steel pipeline cross-section for the Beineu-Bozoy-Shymkent gas pipeline with a non-through straight crack,strengthened by steel wire wrapping.The effects of the thread tensile force of the steel winding in the form of single rings at the crack edges and the wires with different winding diameters and pitches were also studied.The results showed that the strengthening was preferably executed at a minimum value of the thread tensile force,which was 6.4%more effective than that at its maximum value.The analysis of the influence of the winding dia-meters showed that the equivalent stresses increased by 32%from the beginning of the crack growth until the wire broke.The increment in winding diameter decelerated the disclosure of the edge crack and reduced its length by 8.2%.The analysis of the influence of the winding pitch showed that decreasing the distance between the winding turns also led to a 33.6%reduction in the length of the straight crack and a 7.9%reduction in the maximum stres-ses on the strengthened pipeline cross-section.The analysis of the temperature effect on the pipeline material,within a range from-40℃ to+50℃,resulted in a crack length change of up to 5.8%.As the temperature dropped,the crack length decreased.Within such a temperature range,the maximum stresses were observed along the cen-tral area of the crack,which were equal to 413 MPa at+50℃ and 440 MPa at-40℃.The results also showed that the presence of the steel winding in the pipeline significantly reduced the length of crack propagation up to 8.4 times,depending on the temperature effect and design parameters of prestressing.This work integrated the existing methods for crack localization along steel gas pipelines.

Sensitivity study of the SiGe heterojunction bipolar transistor single event effect based on pulsed laser and technology computer-aided design simulation

The single event effect of a silicon–germanium heterojunction bipolar transistor(SiGe HBT) was thoroughly investigated. By considering the worst bias condition, the sensitive area of the proposed device was scanned with a pulsed laser.With variation of the collector bias and pulsed laser incident energy, the single event transient of the SiGe HBT was studied.Moreover, the single event transient produced by laser irradiation at a wavelength of 532 nm was more pronounced than at a wavelength of 1064 nm. Finally, the impact of the equivalent linear energy transfer of the 1064 nm pulsed laser on the single event transient was qualitatively examined by performing technology computer-aided design simulations, and a good consistency between the experimental data and the simulated outcomes was attained.

Atomistic simulation of thermal effects and defect structures during nanomachining of copper

Molecular dynamics （MD） simulations of monocrystalline copper （100） surface during nanomachining process were performed based on a new 3D simulation model. The material removal mechanism and system temperature distribution were discussed. The simulation results indicate that the system temperature distribution presents a roughly concentric shape, a steep temperature gradient is observed in diamond cutting tool, and the highest temperature is located in chip. Centrosymmetry parameter method was used to monitor defect structures. Dislocations and vacancies are the two principal types of defect structures. Residual defect structures impose a major change on the workpiece physical properties and machined surface quality. The defect structures in workpiece are temperature dependent. As the temperature increases, the dislocations are mainly mediated from the workpiece surface, while the others are dissociated into point defects. The relatively high cutting speed used in nanomachining results in less defect structures, beneficial to obtain highly machined surface quality.

Analysis of debris flow control effect and hazard assessment in Xinqiao Gully,Wenchuan M_(s)8.0 earthquake area based on numerical simulation

Xinqiao Gully is located in the area of the 2008 Wenchuan M_(s)8.0 earthquake in Sichuan province,China.Based on the investigation of the 2023"6-26"Xinqiao Gully debris flow event,this study assessed the effectiveness of the debris flow control project and evaluated the debris flow hazards.Through field investigation and numerical simulation methods,the indicators of flow intensity reduction rate and storage capacity fullness were proposed to quantify the effectiveness of the engineering measures in the debris flow event.The simulation results show that the debris flow control project reduced the flow intensity by41.05%to 64.61%.The storage capacity of the dam decreases gradually from upstream to the mouth of the gully,thus effectively intercepting and controlling the debris flow.By evaluating the debris flow of different recurrence intervals,further measures are recommended for managing debris flow events.

Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation

Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials.

Imaging simulation and analysis of attitude jitter effect on topographic mapping for lunar orbiter stereo optical cameras

The geometric accuracy of topographic mapping with high-resolution remote sensing images is inevita-bly affected by the orbiter attitude jitter.Therefore,it is necessary to conduct preliminary research on the stereo mapping camera equipped on lunar orbiter before launching.In this work,an imaging simulation method consid-ering the attitude jitter is presented.The impact analysis of different attitude jitter on terrain undulation is conduct-ed by simulating jitter at three attitude angles,respectively.The proposed simulation method is based on the rigor-ous sensor model,using the lunar digital elevation model(DEM)and orthoimage as reference data.The orbit and attitude of the lunar stereo mapping camera are simulated while considering the attitude jitter.Two-dimensional simulated stereo images are generated according to the position and attitude of the orbiter in a given orbit.Experi-mental analyses were conducted by the DEM with the simulated stereo image.The simulation imaging results demonstrate that the proposed method can ensure imaging efficiency without losing the accuracy of topographic mapping.The effect of attitude jitter on the stereo mapping accuracy of the simulated images was analyzed through a DEM comparison.

Ab initio molecular dynamics simulation reveals the influence of entropy effect on Co@BEA zeolite-catalyzed dehydrogenation of ethane

The C–H bond activation in alkane dehydrogenation reactions is a key step in determining the reaction rate.To understand the impact of entropy,we performed ab initio static and molecular dynamics free energy simulations of ethane dehydrogenation over Co@BEA zeolite at different temperatures.AIMD simulations showed that a sharp decrease in free energy barrier as temperature increased.Our analysis of the temperature dependence of activation free energies uncovered an unusual entropic effect accompanying the reaction.The unique spatial structures around the Co active site at different temperatures influenced both the extent of charge transfer in the transition state and the arrangement of 3d orbital energy levels.We provided explanations consistent with the principles of thermodynamics and statistical physics.The insights gained at the atomic level have offered a fresh interpretation of the intricate long-range interplay between local chemical reactions and extensive chemical environments.

Phase-field simulations of forced flow effect on dendritic growth perpendicular to flow

The effect of supercooled melt forced laminar flow at low Reynolds Number on dendritic growth perpendicular to melt flow direction was investigated with the phase-field method by incorporating melt convection and thermal noise under non-isothermal condition. By taking the dendritic growth of high pure succinonitrile （SCN） supercooled melt as an example, side-branching shape difference of melts with flow and without flow was analyzed. Relationships among supercooled melt inflow velocity, deflexion angle of dendritic arm and dendritic tip growth velocity were studied. Results show that the melt inflow velocity has few effects on the dendritic tip growth velocity. A formula of relationship between the velocity of the melt in front of primary dendritic tip and the dendritic growth time was deduced, and the calculated result was in quantitative agreement with the simulation result.

Numerical simulation on borehole breakout and borehole size effect using discrete element method

Estimation of horizontal stress magnitudes from borehole breakouts has been an attractive topic in the petroleum and mining industries,although there are critical research gaps that remain unfilled.In this paper,numerical simulation is conducted on Gosford sandstone to investigate the borehole breakout and its associated borehole size effect,including temperature influence.The discrete element method(DEM)model shows that the borehole breakout angular span is constant after the initial formation,whereas its depth propagates along the minimum horizontal stress direction.This indicates that the breakout angular span is a reliable parameter for horizontal stress estimation.The borehole size effect simulations illustrated the importance of borehole size on breakout geometries in which smaller borehole size leads to higher breakout initiation stress as well as the stress re-distribution from borehole wall outwards through micro-cracking.This implies that the stress may be averaged over a distance around the borehole and breakout initiation occurs at the borehole wall rather than some distance into the rock.In addition,the numerical simulation incorporated the thermal effect which is widely encountered in deep geothermal wells.Based on the results,the higher temperature led to lower breakout initiation stress with same borehole size,and more proportion of shear cracks was generated under higher temperature.This indicates that the temperature might contribute to the micro-fracturing mode and hence influences the horizontal stress estimation results from borehole breakout geometries.Numerical simulation showed that breakout shape and dimensions changed considerably under high stress and high temperature conditions,suggesting that the temperature may need to be considered for breakout stress analysis in deep locations.

COMPUTER SIMULATION OF GRAIN BOUNDARY SEGREGATION BEHAVIOR AND MECHANISMS OF STRENGTHENING OF Mg IN Ni-BASED SUPERALLOYS

This paper used EAM and static relaxation method to simulate the grain boundary segregation behavior of Mg in Ni-based superalloys. The results offer a better understanding in the strengthening mechanism of Mg addition in superalloys. The segregation of Mg increases the grain boundary cohesive bond and the vacancy formation energy, and decreases the mobility of grain boundary dislocation. It results in the retardation of creep voids initiation and growth.

Model architecture-oriented combat system effectiveness simulation based on MDE

Combat system effectiveness simulation (CSES) is a special type of complex system simulation. Three non-functional requirements (NFRs), i.e. model composability, domain specific modeling, and model evolvability, are gaining higher priority from CSES users when evaluating different modeling methodologies for CSES. Traditional CSES modeling methodologies are either domain-neutral (lack of domain characteristics consideration and limited support for model composability) or domain-oriented (lack of openness and evolvability) and fall short of the three NFRs. Inspired by the concept of architecture in systems engineering and software engineering fields, we extend it into a concept of model architecture for complex simulation systems, and propose a model architecture-oriented modeling methodology in which the model architecture plays a central role in achieving the three NFRs. Various model-driven engineering (MDE) approaches and technologies, including simulation modeling platform (SMP), unified modeling language (UML), domain specific modeling (DSM), eclipse modeling framework (EMF), graphical modeling framework (GMF), and so forth, are applied where possible in representing the CSES model architecture and its components' behaviors from physical and cognitive domain aspects. A prototype CSES system, called weapon effectiveness simulation system (WESS), and a non-trivial air-combat simulation example are presented to demonstrate the methodology.