MM CALCULATIONS OF THE METAL-PROTEIN MODEL COMPLEXES Ⅰ.MOLECULAR FORCE FIELD FOR COBALT COMPEXES

Cobalt-protein complexes play an important role in biochemical processes.The structure of the model molecule,Co(H_2O)_3SO_4(phen) has been studied by molecular mechanics.The molecular force field (MM2) parameters have been developed for the particular class of the complexes.

A multi-mechanism numerical simulation model for CO_(2)-EOR and storage in fractured shale oil reservoirs

Under the policy background and advocacy of carbon capture,utilization,and storage(CCUS),CO_(2)-EOR has become a promising direction in the shale oil reservoir industry.The multi-scale pore structure distribution and fracture structure lead to complex multiphase flow,comprehensively considering multiple mechanisms is crucial for development and CO_(2) storage in fractured shale reservoirs.In this paper,a multi-mechanism coupled model is developed by MATLAB.Compared to the traditional Eclipse300 and MATLAB Reservoir Simulation Toolbox(MRST),this model considers the impact of pore structure on fluid phase behavior by the modified Peng—Robinson equation of state(PR-EOS),and the effect simultaneously radiate to Maxwell—Stefan(M—S)diffusion,stress sensitivity,the nano-confinement(NC)effect.Moreover,a modified embedded discrete fracture model(EDFM)is used to model the complex fractures,which optimizes connection types and half-transmissibility calculation approaches between non-neighboring connections(NNCs).The full implicit equation adopts the finite volume method(FVM)and Newton—Raphson iteration for discretization and solution.The model verification with the Eclipse300 and MRST is satisfactory.The results show that the interaction between the mechanisms significantly affects the production performance and storage characteristics.The effect of molecular diffusion may be overestimated in oil-dominated(liquid-dominated)shale reservoirs.The well spacing and injection gas rate are the most crucial factors affecting the production by sensitivity analysis.Moreover,the potential gas invasion risk is mentioned.This model provides a reliable theoretical basis for CO_(2)-EOR and sequestration in shale oil reservoirs.

A novel complex-high-order graph convolutional network paradigm:ChyGCN

In recent years,there has been a growing interest in graph convolutional networks(GCN).However,existing GCN and variants are predominantly based on simple graph or hypergraph structures,which restricts their ability to handle complex data correlations in practical applications.These limitations stem from the difficulty in establishing multiple hierarchies and acquiring adaptive weights for each of them.To address this issue,this paper introduces the latest concept of complex hypergraphs and constructs a versatile high-order multi-level data correlation model.This model is realized by establishing a three-tier structure of complexes-hypergraphs-vertices.Specifically,we start by establishing hyperedge clusters on a foundational network,utilizing a second-order hypergraph structure to depict potential correlations.For this second-order structure,truncation methods are used to assess and generate a three-layer composite structure.During the construction of the composite structure,an adaptive learning strategy is implemented to merge correlations across different levels.We evaluate this model on several popular datasets and compare it with recent state-of-the-art methods.The comprehensive assessment results demonstrate that the proposed model surpasses the existing methods,particularly in modeling implicit data correlations(the classification accuracy of nodes on five public datasets Cora,Citeseer,Pubmed,Github Web ML,and Facebook are 86.1±0.33,79.2±0.35,83.1±0.46,83.8±0.23,and 80.1±0.37,respectively).This indicates that our approach possesses advantages in handling datasets with implicit multi-level structures.

Synthesis,characterization and catalytic reactivity of pentacoordinate iron dicarbonyl as a model of the [Fe]-hydrogenase active site

Two mono iron complexes Fe（CO）2PR3（NN） （R = Cy （3）, Ph （4）, NN = o-phenylenediamine dianion ligand, N2H2Ph2-） derived from the ligand substitution of Fe（CO）3hPR3 by the NN ligand were isolated and structurally characterized by single crystal X-ray diffraction. They have a similar first coordination sphere and oxidation state of the iron center as the [Fe]-hydrogenase active site, and can be a model of it IR demonstrated that the effect of the NN ligand on the coordinated CO stretch- ing frequencies was due to its excellent electron donating ability. The reversible protonation/deprotonation of the NN ligand was identified by infrared spectroscopy and density functional theory computation. The NN ligand is an effective proton acceptor as the internal base of the cysteine thiolate ligand in [Fe]-hydrogenase. The electrochemical properties of complexes 3, 4 were investigated by cyclic voltammograms. Complex 3 catalyzed the transfer hydrogenation of benzoquinone to hydroquinone effectively under mild conditions.

Motion and Special Relativity in Complex Spaces

A natural extension of the Lorentz transformation to its complex version was constructed together with a parallel extension of the Minkowski M4 model for special relativity (SR) to complex C4 space-time. As the [signed] absolute values of complex coordinates of the underlying motion’s characterization in C4 one obtains a Newtonian-like type of motion whereas as the real parts of the complex motion’s description and of the complex Lorentz transformation, all the SR theory as modeled by M4 real space-time can be recovered. This means all the SR theory is preserved in the real subspace M4 of the space-time C4 while becoming simpler and clearer in the new complex model’s framework. Since velocities in the complex model can be determined geometrically, with no primary use of time, time turns out to be definable within the equivalent theory of the reduced complex C4 model to the C3 “para-space” model. That procedure allows us to separate time from the (para)space and consider all the SR theory as a theory of C3 alone. On the other hand, the complex time defined within the C3 theory is interpreted and modeled by the single separate C1 complex plane. The possibility for application of the C3 model to quantum mechanics is suggested. As such, the model C3 seems to have unifying abilities for application to different physical theories.

Optimal Parameter and Uncertainty Estimation of a Land Surface Model: Sensitivity to Parameter Ranges and Model Complexities

Most previous land-surface model calibration studies have defined globalranges for their parameters to search for optimal parameter sets. Little work has been conducted tostudy the impacts of realistic versus global ranges as well as model complexities on the calibrationand uncertainty estimates. The primary purpose of this paper is to investigate these impacts byemploying Bayesian Stochastic Inversion (BSI) to the Chameleon Surface Model (CHASM). The CHASM wasdesigned to explore the general aspects of land-surface energy balance representation within acommon modeling framework that can be run from a simple energy balance formulation to a complexmosaic type structure. The BSI is an uncertainty estimation technique based on Bayes theorem,importance sampling, and very fast simulated annealing. The model forcing data and surface flux datawere collected at seven sites representing a wide range of climate and vegetation conditions. Foreach site, four experiments were performed with simple and complex CHASM formulations as well asrealistic and global parameter ranges. Twenty eight experiments were conducted and 50 000 parametersets were used for each run. The results show that the use of global and realistic ranges givessimilar simulations for both modes for most sites, but the global ranges tend to produce someunreasonable optimal parameter values. Comparison of simple and complex modes shows that the simplemode has more parameters with unreasonable optimal values. Use of parameter ranges and modelcomplexities have significant impacts on frequency distribution of parameters, marginal posteriorprobability density functions, and estimates of uncertainty of simulated sensible and latent heatfluxes. Comparison between model complexity and parameter ranges shows that the former has moresignificant impacts on parameter and uncertainty estimations.

Heavy metal adsorption on the Le An River sediment —The adsorption model

In this study,the surface properties and adsorption properties of the Le An River sedi- ment were modelled via surface complexation approach.The model parameters were determined based on the data of our potentiometric titration experiments and the metal adsorption experiments with the Le An River sediment samples.Consequently,the surface complexation models for the natural sediment,in our case the Le An River sediments,which can interpret the experimental data very well were successfully established.Three typical surface complexation models that is the con- stant capacitance model,the diffuse layer model and the triple layer model,were considered in this research.This work indicated that the consistency and the interdependency among model parame- ters together with the selection of the surface adsorbed species should be emphasized.

Observations and Modeling of Incoming Longwave Radiation to Snow Beneath Forest Canopies in the West Tianshan Mountains, China

Forest canopy reduces shortwave radiation and increases the incoming longwave radiation to snowpacks beneath forest canopies. Furthermore, the effect of forest canopy may be changed by complex topography. In this paper, we measured and simulated the incoming longwave radiation to snow beneath forest at different canopy openness in the west Tianshan Mountains, China(43°16'N, 84°24'E) during spring 2013. A sensitivity study was conducted to explore the way that terrain influenced the incoming longwave radiation to snow beneath forest canopies. In the simulation model, measurement datasets, including air temperature, incoming shortwave radiation above canopy, and longwave radiation enhanced by adjacent terrain, were applied to calculate the incoming longwave radiation to snow beneath forest canopy. The simulation results were consistent with the measurements on hourly scale and daily scale. The effect of longwave radiation enhanced by terrain was important than that of shortwave radiation above forest canopy with different openness except the 20% canopy openness. The longwave radiation enhanced due to adjacent terrain increases with the slope increase and temperature rise. When air temperature(or slope) is relatively low, thelongwave radiation enhanced by adjacent terrain is not sensitive to slope(or air temperature), but the sensitivity increases with the decrease of snow cover area on sunny slope. The effect of longwave radiation is especially sensitive when the snow cover on sunny slope melts completely. The effect of incoming shortwave radiation reflected by adjacent terrain on incoming longwave radiation to snow beneath forest canopies is more slight than that of the enhanced longwave radiation.

Evolving Network Model with Local-Area Preference for Mobile Ad Hoc Network

To accurately describe the evolving features of Mobile Ad Hoc Networks (MANETs) and to improve the performance of such networks, an evolving topology model with local-area preference is proposed. The aim of the model, which is analyzed by the mean field theory, is to optimize network structures based on users' behaviors in MANETs. The analysis results indicate that the network generated by this evolving model is a kind of scale-free network. This evolving model can improve the fault-tolerance performance of networks by balancing the connectivity and two factors, i.e., the remaining energy and the distance to nodes. The simulation results show that the evolving topology model has superior performance in reducing the traffic load and the energy consumption, prolonging network lifetime and improving the scalability of networks. It is an available approach for establishing and analyzing actual MANETs.

Theoretical Studies on the Excited-state Properties of Ru(Ⅱ)Polypyridyl Complexes

Using DFT/TDDFT methods,the excited-state lifetimes of Ru（Ⅱ） polypyridyl complexes were computed accurately and the reason of Ru（Ⅱ） polypyridyl complexes with long excited-state lifetimes was explained by the electron-transfer distances and HOMO-LUMO gaps.Finally,the photovoltaic conversion efficiencies of complexes were predicted using DFT and docking methods.This work has provided methods of predicting the excited-state lifetimes and photovoltaic conversion efficiencies of Ru（Ⅱ） polypyridyl complexes.

STUDIES ON POLYMERIZATION MECHANISM OF CONJUGATED DIENE WITH η~3-ALLYL RARE EARTH MODEL COMPLEX

(η^-C_H_5)_2CeCl_5Mg_2(tmed)_2 was used as a catalyst to polymerize isoprene,Terminal ends of polyisoprene were identified as -CH_2-CH=CH_,which indicates that the insertion reaction of the monomer occurred between η^-allyl and cerium ion and gives a direct evidence for the η^-allyl mechanism of conjugated diene polymerzation with rare earth coordination catalysts.

Complex geometric modeling and tooth contact analysis of a helical face gear pair with arc-tooth

A complex geometric modeling method of a helical face gear pair with arc-tooth generated by an arc-profile cutting(APC)disc is proposed,and its tooth contact characteristics are analyzed.Firstly,the spatial coordinate system of an APC face gear pair is established based on meshing theory.Combining the coordinate transformation matrix and the tooth profile of the cutter,the equations of the curve envelope of the APC face gear pair are obtained.Then the surface equations are solved to extract the point clouds data by programming in MATLAB,which contains the work surface and the fillet surface of the APC face gear pair.And the complex geometric model of the APC face gear pair is built by fitting its point clouds.At last,through the analysis of the tooth surface contact,the sensitivity of the APC face gear to the different types of mounting errors is obtained.The results show that the APC face gear pair is the most sensitive to mounting errors in the tooth thickness direction,and it should be strictly controlled in the actual application.

GPR Wave Propagation Model in a Complex Geoelectric Structure Using Conformal First-Order Symplectic Euler Algorithm

Possessing advantages such as high computing efficiency and ease of programming,the Symplectic Euler algorithm can be applied to construct a groundpenetrating radar(GPR)wave propagation numerical model for complex geoelectric structures.However,the Symplectic Euler algorithm is still a difference algorithm,and for a complicated boundary,ladder grids are needed to perform an approximation process,which results in a certain amount of error.Further,grids that are too dense will seriously decrease computing efficiency.This paper proposes a conformal Symplectic Euler algorithm based on the conformal grid technique,amends the electric/magnetic fieldupdating equations of the Symplectic Euler algorithm by introducing the effective dielectric constant and effective permeability coefficient,and reduces the computing error caused by the ladder approximation of rectangular grids.Moreover,three surface boundary models(the underground circular void model,the undulating stratum model,and actual measurement model)are introduced.By comparing reflection waveforms simulated by the traditional Symplectic Euler algorithm,the conformal Symplectic Euler algorithm and the conformal finite difference time domain(CFDTD),the conformal Symplectic Euler algorithm achieves almost the same level of accuracy as the CFDTD method,but the conformal Symplectic Euler algorithm improves the computational efficiency compared with the CFDTD method dramatically.When the dielectric constants of the two materials vary greatly,the conformal Symplectic Euler algorithm can reduce the pseudo-waves almost by 80% compared with the traditional Symplectic Euler algorithm on average.

The Fuzzy Modeling Algorithm for Complex Systems Based on Stochastic Neural Network

A fuzzy modeling method for complex systems is studied. The notation of general stochastic neural network (GSNN) is presented and a new modeling method is given based on the combination of the modified Takagi and Sugeno's (MTS) fuzzy model and one-order GSNN. Using expectation-maximization(EM) algorithm, parameter estimation and model selection procedures are given. It avoids the shortcomings brought by other methods such as BP algorithm, when the number of parameters is large, BP algorithm is still difficult to apply directly without fine tuning and subjective tinkering. Finally, the simulated example demonstrates the effectiveness.

Features of animal models of complex partial epilepsy established through unilateral,bilateral and alternate-side kindling at hippocampus of rats

BACKGROUND： Electrical stimulation kindling model, having epilepsy-inducing and spontaneous seizure and other advantages, is a very ideal experimental animal model. But the kindling effect might be different at different sites. OBJECTIVE： To compare the features of animal models of complex partial epilepsy established through unilateral, bilateral and alternate-side kindling at hippocampus and successful rate of modeling among these 3 different ways. DESIGN： A randomized and controlled animal experiment SETTING： Department of Neurology, Qilu Hospital, Shandong University MATERIALS： Totally 60 healthy adult Wistar rats, weighing 200 to 300 g, of either gender, were used in this experiment. BL-410 biological functional experimental system （Taimeng Science and Technology Co. Ltd, Chengdu） and SE-7102 type electronic stimulator （Guangdian Company, Japan） were used in the experiment. METHODS： This experiment was carried out in the Experimental Animal Center of Shandong University from April to June 2004. After rats were anesthetized, electrode was implanted into the hippocampus. From the first day of measurement of afterdischarge threshold value, rats were given two-square-wave suprathreshold stimulation once per day with 400 μA intensity, 1ms wave length, 60 Hz frequency for 1 s duration. Left hippocampus was stimulated in unilateral kindling group, bilateral hippocampi were stimulated in bilateral kindling group, and left and right hippocampi were stimulated alternately every day in the alternate-side kindling group. Seizure intensity was scored： grade 0： normal, 1： wet dog-like shivering, facial spasm, such as, winking, touching the beard, rhythmic chewing and so on; 2： rhythmic nodding; 3： forelimb spasm;4： standing accompanied by bilateral forelimb spasm;5： tumbling, losing balance, four limbs spasm. Modeling was successful when seizure intensity reached grade 5. t test was used for the comparison of mean value between two samples. MAIN OUTCOME MEASURES： Comparison of the successful rate of modeling, the times of stimulation to reach intensity of grade 5, the lasting time of seizure of grade 3 of rats in each group. RESULTS： Four rats of alternate-side kindling group dropped out due to infection-induced electrode loss, and 56 rats were involved in the result analysis. The successful rate of unilateral kindling group, bilateral kin- dling group and alternate-side kindling group was 55%（11/20）,100%（16/16）and 100%（20/20）, respective- ly. The stimuli to reach the grade 5 spasm were significantly more in the bilateral kindling group than in the unilateral kindling group [（30.63±3.48）, （19.36±3.47）times, t=8.268, P 〈 0.01], and those were significantly fewer in the alternate-side kindling group than in the unilateral kindling group [（ 10.85±1.98）times, t=-8.744, P 〈 0.01]. The duration of grade 3 spasm was significantly longer in the bilateral kindling group than in the unilateral kindling group [（9.75±2.59）, （3.21 ±1.58）days,t=-8.183,P 〈 0.01], Among 20 successful rats of al- ternate-side kindling group, grade 5 spasm was found in the left hippocampi of 11 rats, but grade 3 spasm in their right hippocampi; Grade 5 spasm was found in the right hippocampi of the other 9 rats, grade 4 spasm in the left hippocampus of 1 rat and grade 3 of 8 rats. CONCLUSION ： The speed of establishing epilepsy seizure model by alternate-side kindling is faster than that by unilateral kindling, while that by bilateral kindling is slower than that by unilateral kindling. The successful rate is very high to establish complex partial epilepsy with alternate-side or bilateral kindling. Epilepsy seizure established by alternate-side kindling has antagonistic effect of kindling and the seizure duration of grade 3 spasm is prolonged.

AN EXPLORATION TO THE MODELLING OF TWO-DIMENSIONAL COMPLEX TURBULENT SHEAR FLOWS

The regions with shear stress and mean velocity gradient of opposite sign often exist in complex turbulent shear flows.In these cases,the eddy viscosity hypothesis breaks down.Hinze regards the,departure from eddy viscosity hypothesis as a result from transportation of mean momentum over distance by the large structures and arrives at a shear stress expression including the second order derivatives of the mean velocity.However,his expression greatly overestimates the shear stress.This implies that the flow particles are unlikely to have enough memory of the mean momentum over distance.By assuming the departure from eddy viscosity hypothesis as a result from transportation of the shear stress contained in smaller eddies over distance by the large structures,the present author has arrived at a new shear stress expression.The shear stress estimated so far is in good agreement with the experiments.

Application of a Bayesian Network Complex System Model Examining the Importance of Customer-Industry Engagement to Peak Electricity Demand Reduction

This paper explores the importance of customer-industry engagement (CIE) to peak energy demand by means of a newly developed Bayesian Network (BN) complex systems model entitled the Residential Electricity Peak Demand Model (REPDM). The REPDM is based on a multi-disciplinary perspective designed to solve the complex problem of residential peak energy demand. The model provides a way to conceptualise and understand the factors that shift and reduce consumer demand in peak times. To gain insight into the importance of customer-industry engagement in affecting residential peak demand, this research investigates intervention impacts and major influences through testing five scenarios using different levels of customer-industry engagement activities. Scenario testing of the model outlines the dependencies between the customer-industry engagement interventions and the probabilities that are estimated to govern the dependencies that influence peak demand. The output from the model shows that there can be a strong interaction between the level of CIE activities and interventions. The influence of CIE activity can increase public and householder support for peak reduction and the model shows how the economic, technical and social interventions can achieve greater peak demand reductions when well-designed with appropriate levels of CIE activities.

Advances in the engineering of the outer blood-retina barrier:From in-vitro modelling to cellular therapy

The outer blood-retina barrier(oBRB),crucial for the survival and the proper functioning of the overlying retinal layers,is disrupted in numerous diseases affecting the retina,leading to the loss of the photoreceptors and ultimately of vision.To study the oBRB and/or its degeneration,many in vitro oBRB models have been developed,notably to investigate potential therapeutic strategies against retinal diseases.Indeed,to this day,most of these pathologies are untreatable,especially once the first signs of degeneration are observed.To cure those patients,a current strategy is to cultivate in vitro a mature oBRB epithelium on a custom membrane that is further implanted to replace the damaged native tissue.After a description of the oBRB and the related diseases,this review presents an overview of the oBRB models,from the simplest to the most complex.Then,we propose a discussion over the used cell types,for their relevance to study or treat the oBRB.Models designed for in vitro applications are then examined,by paying particular attention to the design evolution in the last years,the development of pathological models and the benefits of co-culture models,including both the retinal pigment epithelium and the choroid.Lastly,this review focuses on the models developed for in vivo implantation,with special emphasis on the choice of the material,its processing and its characterization,before discussing the reported pre-clinical and clinical trials.

Computational implementation of a GIS developed tool for prediction of dynamic ground movement and deformation due to underground extraction sequence

In the last century, there has been a significant development in the evaluation of methods to predict ground movement due to underground extraction. Some remarkable developments in three-dimensional computational methods have been supported in civil engineering, subsidence engineering and mining engineering practice. However, ground movement problem due to mining extraction sequence is effectively four dimensional （4D）. A rational prediction is getting more and more important for long-term underground mining planning. Hence, computer-based analytical methods that realistically simulate spatially distributed time-dependent ground movement process are needed for the reliable long-term underground mining planning to minimize the surface environmental damages. In this research, a new computational system is developed to simulate four-dimensional （4D） ground movement by combining a stochastic medium theory, Knothe time-delay model and geographic information system （GIS） technology. All the calculations are implemented by a computational program, in which the components of GIS are used to fulfill the spatial-temporal analysis model. In this paper a tight coupling strategy based on component object model of GIS technology is used to overcome the problems of complex three-dimensional extraction model and spatial data integration. Moreover, the implementation of computational of the interfaces of the developed tool is described. The GIS based developed tool is validated by two study cases. The developed computational tool and models are achieved within the GIS system so the effective and efficient calculation methodology can be obtained, so the simulation problems of 4D ground movement due to underground mining extraction sequence can be solved by implementation of the developed tool in GIS.

Torsional dynamic response of tapered pile considering compaction effect and stress diffusion effect

Considering both the compaction effect of pile surrounding soil and the stress diffusion effect of pile end soil,this paper theoretically investigates the torsional vibration characteristics of tapered pile.Utilizing the complex stiffness transfer model to simulate compaction effect and tapered fictitious soil pile model to simulate stress diffusion,the analytical solution for the torsional impedance at tapered pile top is obtained by virtue of Laplace transform technique and impedance transfer method.Based on the present solution,a parametric study is conducted to investigate the rationality of the present solution and the influence of soil and pile properties on the torsional vibration characteristics of tapered pile embedded in layered soil.The results show that,both the compaction effect and stress diffusion effect have significant influence on the torsional vibration characteristics of tapered pile,and these two factors should be considered during the dynamic design of pile foundation.