Computer-aided designing and manufacturing of advanced steels

Suitable optimization and simulation were performed using a powerful software package with a mature database as well as modem measurement facilities, which led to the successful designing and manufacturing of advanced steels. In the course of designing, the composition of a large section of prehardened mold steel for plastics was estimated so as to lower the quantities of oxide inclusions to change the type of carbides and to raise the machinability. The composition and process were adjusted to obtain satisfactory surface quality for the prevailing galvanization in transformation-induced plasticity （TRIP） steel. The refuting process of low-carbon steel was simulated in the light of both Thermo-Calc and Factsage. Thermodynamic and kinetic analyses were always conducted during the test and the procedure.

The computer-aided design method of cabinet based on style imagery

Due to the practical problems of the high costs and the long development cycle of China’s cabinet production,a computer-aided design method of the cabinet based on style imagery is proposed.According to the principle of the conjoint analysis method, the rough set theory and the weight coefficient of different components of the cabinet,a multi-dimensional model of style imagery to evaluate the cabinet is built. Then the related constants of style imagery are calculated and the cabinet components library is also built by the three-dimensional modeling.Finally,with recombinant technology and the mapping model between cabinet style and external characteristics,the prototype system based on Visual Studio is proposed.This system actualizes the bidirectional reasoning between product style imagery and the shape features,which can assist designers to produce more creative designs,greatly improve the efficiency of cabinet development and increase the profits of companies.

Application of computer-aided engineering optimum design method in aluminum profile extrusion mould

The finite element analysis and the optimum design of aluminum profile extrusion mould were investigated using the ANSYS software and its parameterized modeling method. The optimum dimensions of the mould were obtained. It is found that the stress distribution is very uneven, and the stress convergence is rather severe in the bridge of the aluminum profile extrusion mould. The optimum height of the mould is 70.527 mm, and the optimum radius of dividing holes are 70.182 mm and 80.663 mm. Increasing the height of the mould in the range of 61.282 mm to 70.422 mm can prolong its longevity, but when the height is over 70.422 mm, its longevity reduces.

Integrated computer-aided formulation design:A case study of andrographolide/cyclodextrin ternary formulation

Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists,which is time-consuming,high cost and waste materials.This research aims to integrate various computational tools,including machine learning,molecular dynamic simulation and physiologically based absorption modeling(PBAM),to enhance andrographolide(AG)/cyclodextrins(CDs)formulation design.The light GBM prediction model we built before was utilized to predict AG/CDs inclusion's binding free energy.AG/γ-CD inclusion complexes showed the strongest binding affinity,which was experimentally validated by the phase solubility study.The molecular dynamic simulation was used to investigate the inclusion mechanism between AG andγ-CD,which was experimentally characterized by DSC,FTIR and NMR techniques.PBAM was applied to simulate the in vivo behavior of the formulations,which were validated by cell and animal experiments.Cell experiments revealed that the presence of D-α-Tocopherol polyethylene glycol succinate(TPGS)significantly increased the intracellular uptake of AG in MDCKMDR1 cells and the absorptive transport of AG in MDCK-MDR1 monolayers.The relative bioavailability of the AG-CD-TPGS ternary system in rats was increased to 2.6-fold and 1.59-fold compared with crude AG and commercial dropping pills,respectively.In conclusion,this is the first time to integrate various computational tools to develop a new AG-CD-TPGS ternary formulation with significant improvement of aqueous solubility,dissolution rate and bioavailability.The integrated computational tool is a novel and robust methodology to facilitate pharmaceutical formulation design.

Computer-Aided Design of Some Advanced Steels and Cemented Carbides

Thermodynamic and kinetic study on TRIP （transformation induced plasticity） steels, cemented carbides and mold steel for plastics were carried out in order to design modern advanced materials. With the sublattice model, equilibrium compositions of ferrite and austenite phases in TRIP steels, as well as volume fraction of austenite at inter-critical temperatures for different time were calculated. Concentration profiles of carbon, manganese, aluminum and silicon in the steels were also estimated in the lattice fixed frame of reference. The effect of Si and Mn on TRIP was discussed according to thermodynamic and kinetic analyses. In order to understand and produce the graded nanophase structure of cemented carbides, miscellaneous phases in the M-Co-C （M= Ti, Ta, Nh） systems and Co-V-C system were modeled. Solution parameters and thermodynamic： properties were listed in detail. The improvement of machining behavior of prehardened mould steel for plastics was obtained by computer-aided composition design. The results showed that the matrix composition of large-section prehardened mould steel for plastic markedly influences the precipitation of non-metallic inclusion and the composition control by the aid of Thermo-Calc software package minimizes the amount of detrimental oxide inclusion. In addition, the modification of calcium was optimized in composition design.

A Computer-aided Design System for Framed-mould in Autoclave Processing

The general computer-aided design （CAD） software cannot meet the mould design requirement of the autoclave process for composites, because many parameters such as temperature and pressure should be considered in the mould design process, in addition to the material and geometry of the part. A framed-mould computer-aided design system （FMCAD） used in the autoclave moulding process is proposed in this paper. A function model of the software is presented, in which influence factors such as part structure, mould structure, and process parameters are considered; a design model of the software is established using object oriented （O-O） technology to integrate the stiffness calculation, temperature field calculation, and deformation field calculation of mould in the design, and in the design model, a hybrid model of mould based on calculation feature and form feature is presented to support those calculations. A prototype system is developed, in which a mould design process wizard is built to integrate the input information, calculation, analysis, data storage, display, and design results of mould design. Finally, three design examples are used to verify the prototype.

A Novel Human Antibody,HF,against HER2/erb-B2 Obtained by a Computer-Aided Antibody Design Method

Fully human antibodies have minimal immunogenicity and safety profiles.At present,most potential antibody drugs in clinical trials are humanized or fully human.Human antibodies are mostly generated using the phage display method(in vitro)or by transgenic mice(in vivo);other methods include B lymphocyte immortalization,human–human hybridoma,and single-cell polymerase chain reaction.Here,we describe a structure-based computer-aided de novo design technology for human antibody generation.Based on the complex structure of human epidermal growth factor receptor 2(HER2)/Herceptin,we first designed six short peptides targeting the potential epitope of HER2 recognized by Herceptin.Next,these peptides were set as complementarity determining regions in a suitable immunoglobulin frame,giving birth to a novel anti-HER2 antibody named "HF,"which possessed higher affinity and more effective anti-tumor activity than Herceptin.Our work offers a useful tool for the quick design and selection of novel human antibodies for basic mechanical research as well as for imaging and clinical applications in immune-related diseases,such as cancer and infectious diseases.

A Method for Solving Computer-Aided Product Design Optimization Problem Based on Back Propagation Neural Network

Because of the powerful mapping ability, back propagation neural network (BP-NN) has been employed in computer-aided product design (CAPD) to establish the property prediction model. The backward problem in CAPD is to search for the appropriate structure or composition of the product with desired property, which is an optimization problem. In this paper, a global optimization method of using the a BB algorithm to solve the backward problem is presented. In particular, a convex lower bounding function is constructed for the objective function formulated with BP-NN model, and the calculation of the key parameter a is implemented by recurring to the interval Hessian matrix of the objective function. Two case studies involving the design of dopamine β-hydroxylase (DβH) inhibitors and linear low density polyethylene (LLDPE) nano composites are investigated using the proposed method.

Computer-Aided Design and Fabrication of Finger Prosthesis

Custom-made esthetic finger prostheses, which are used for rehabilitation of patients with missing or impaired fingers, have been fabricated manually. However, such fabrication is time-consuming and requires manual skill. Here we propose a computer-aided method for fabricating finger pros-theses to save time and allow fabrications that do not require considerable manual skill. In this method, the dimensions of a patient’s healthy finger on the contralateral hand are first measured using a caliper. Using these dimensions, a three-dimensional model is constructed for fabricating a prosthesis for the patient’s impaired finger. Using the 3D model, a mold is designed using 3D modeling tools and a computer-aided design system. The resulting mold is then fabricated using a 3D printer. A finger prosthesis is fabricated by pouring silicone resin into the mold. A finger prosthesis for a volunteer was experimentally fabricated according to the proposed method. To evaluate the size and shape of the finger prosthesis, the difference between the finger prosthesis and the original finger of the volunteer was analyzed. Because the average difference between them was 0.25 mm, it was concluded that the proposed method could be used to fabricate a finger prosthesis of adequate size and shape.

Computer-Aided Design of X-Ray Microtomographic Scanners

The article is to study the development of computer-aided design of X-ray microtomography—the device for investigating the structure and construction of three-dimensional images of organic and inorganic objects on the basis of shadow projections. This article provides basic information regarding CAD of X-ray microtomography and a scheme consisting of three levels. The article also shows basic relations of X-ray computed tomography, the generalized scheme of an X-ray microtomographic scanner. The methods of X-ray imaging of the spatial microstructure and morphometry of materials are described. The main characteristics of an X-ray microtomographic scanner, the X-ray source, X-ray optical elements and mechanical components of the positioning system are shown. The block scheme and software functional scheme for intelligent neural network system of analysis of the internal microstructure of objects are presented. The method of choice of design parameters of CAD of X-ray microtomography aims at improving the quality of design and reducing costs of it. It is supposed to reduce the design time and eliminate the growing number of engineers involved in development and construction of X-ray microtomographic scanners.

Computer-aided molecular design and optimization of potent inhibitors disrupting APC-Asef interaction

Colorectal cancer(CRC)is the second leading cause of cancer mortality worldwide.At initial diagnosis,approximately 20%of patients are diagnosed with metastatic CRC(mCRC).Although the APC-Asef interaction is a well-established target for mCRC therapy,the discovery and development of effective and safe drugs for mCRC patients remains an urgent and challenging endeavor.In this study,we identified a novel structural scaffold based on MAI inhibitors,the first-in-class APC-Asef inhibitors we reported previously.ONIOM model-driven optimizations of the N-terminal cap and experimental evaluations of inhibitory activity were performed,and 24-fold greater potency was obtained with the best inhibitor compared to the parental compound.In addition,the cocrystal structure validated that the two-layerπ-πstacking interactions were essential for inhibitor stabilization in the bound state.Furthermore,in vitro and in vivo studies have demonstrated that novel inhibitors suppressed lung metastasis in CRC by disrupting the APC-Asef interaction.These results provide an intrinsic structural basis to further explore drug-like molecules for APC-Asef-mediated CRC therapy.

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework

Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value,high viscosity,high corrosiveness and storage instability.Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage.In this work,computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact.Firstly,target solvent requirements were translated into measurable physical properties.As different property prediction models consist different levels of structural information,molecular signature descriptor was used as a common platform to formulate the design problem.Because of the differences in the required structural information of different property prediction models,signatures of different heights were needed in formulating the design problem.Due to the combinatorial nature of higher-order signatures,the complexity of a computer-aided molecular design problem increases with the height of signatures.Thus,a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures.Finally,phase stability analysis was conducted to evaluate the stability of the solvent-oil blend.As a result,optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

Simulation analysis of combined UV/blue photodetector in CMOS process by technology computer-aided design

A composite ultraviolet （UV）/blue photode- tector structure has been proposed, which is composed of P-type silicon substrate, Pwelb Nwell and N-channel metal- oxide-semiconductor field-effect transistor （NMOSFET） realized in the PweH. In this photodetector, lateral ring- shaped Pwell-Nwell junction was used to separate the photogenerated carriers, and non-equilibrium excess hole was injected to the Pwell bulk for changing the bulk potential and shifting the NMOSFET＇s threshold voltage as well as the output drain current. By technology computer-aided design （TCAD） device, simulation and analysis of this proposed photodetector were carried out. Simulation results show that the combined photodetector has enhanced responsivity to UV/blue spectrum. More- over, it exhibits very high sensitivity to weak and especially ultral-weak optical light. A sensitivity of 7000 A/W was obtained when an incident optical power of 0.01 μW was illuminated to the photodetector, which is 35000 times higher than the responsivity of a conventional silicon-based UV photodiode （usually is about 0.2 A/W）. As a result, this proposed combined photodetector has great potential values for UV applications.

A Basic Algorithm for Computer-Aided Design of Material Arrangement

An algorithm has been obtained for solving the packing problem of placing convex polygons with different shapes and sizes into a rectangular vessel by simulating the elastic mechanics process,it is pointed out that,based on this algorithm,a sysem of computer-aided design can be developed for arranging two-dimensional materials.

Sensitivity investigation of 100-MeV proton irradiation to SiGe HBT single event effect

The single event effect(SEE) sensitivity of silicon–germanium heterojunction bipolar transistor(Si Ge HBT) irradiated by 100-Me V proton is investigated. The simulation results indicate that the most sensitive position of the Si Ge HBT device is the emitter center, where the protons pass through the larger collector-substrate(CS) junction. Furthermore, in this work the experimental studies are also carried out by using 100-Me V proton. In order to consider the influence of temperature on SEE, both simulation and experiment are conducted at a temperature of 93 K. At a cryogenic temperature, the carrier mobility increases, which leads to higher transient current peaks, but the duration of the current decreases significantly.Notably, at the same proton flux, there is only one single event transient(SET) that occurs at 93 K. Thus, the radiation hard ability of the device increases at cryogenic temperatures. The simulation results are found to be qualitatively consistent with the experimental results of 100-Me V protons. To further evaluate the tolerance of the device, the influence of proton on Si Ge HBT after gamma-ray(^(60)Coγ) irradiation is investigated. As a result, as the cumulative dose increases, the introduction of traps results in a significant reduction in both the peak value and duration of the transient currents.

Computer Aided Composition Design of Prehardened-Mould Steel for Plastic

The improvement of machining behavior of prehardened-mould steel for plastic is realized by using computer-aided composition design in this work. The results showed that the matrix composition of large sectional prehardened mould steel for plastic markedly influences the precipitation of non-metallic inclusion and the control of composition aided by Thermo-Calc software package minimizes the amount of detrimental oxide inclusion. In addition the modification of calcium is optimized in the light of composition design.

3D printing of patient-specific implants for osteochondral defects: workflow for an MRI-guided zonal design

Magnetic resonance imaging(MRI)is a common clinical practice to visualize defects and to distinguish different tissue types and pathologies in the human body.So far,MRI data have not been used to model and generate a patient-specific design of multilayered tissue substitutes in the case of interfacial defects.For orthopedic cases that require highly individual surgical treatment,implant fabrication by additive manufacturing holds great potential.Extrusion-based techniques like 3D plot-ting allow the spatially defined application of several materials,as well as implementation of bioprinting strategies.With the example of a typical multi-zonal osteochondral defect in an osteochondritis dissecans(OCD)patient,this study aimed to close the technological gap between MRI analysis and the additive manufacturing process of an implant based on dif-ferent biomaterial inks.A workflow was developed which covers the processing steps of MRI-based defect identification,segmentation,modeling,implant design adjustment,and implant generation.A model implant was fabricated based on two biomaterial inks with clinically relevant properties that would allow for bioprinting,the direct embedding of a patient’s own cells in the printing process.As demonstrated by the geometric compatibility of the designed and fabricated model implant in a stereolithography(SLA)model of lesioned femoral condyles,a novel versatile CAD/CAM workflow was successfully established that opens up new perspectives for the treatment of multi-zonal(osteochondral)defects.

Model-based optimal design of phase change ionic liquids for efficient thermal energy storage

The selection of phase change material(PCM)plays an important role in developing high-efficient thermal energy storage(TES)processes.Ionic liquids(ILs)or organic salts are thermally stable,non-volatile,and non-flammable.Importantly,researchers have proved that some ILs possess higher latent heat of fusion than conventional PCMs.Despite these attractive characteristics,yet surprisingly,little research has been performed to the systematic selection or structural design of ILs for TES.Besides,most of the existing work is only focused on the latent heat when selecting PCMs.However,one should note that other properties such as heat capacity and thermal conductivity could affect the TES performance as well.In this work,we propose a computer-aided molecular design(CAMD)based method to systematically design IL PCMs for a practical TES process.The effects of different IL properties are simultaneously captured in the IL property models and TES process models.Optimal ILs holding a best compromise of all the properties are identified through the solution of a formulated CAMD problem where the TES performance of the process is maximized.[MPyEtOH][TfO]is found to be the best material and excitingly,the identified top nine ILs all show a higher TES performance than the traditional PCM paraffin wax at 10 h thermal charging time.

A review of the design methods of complex topology structures for 3D printing

As a matter of fact,most natural structures are complex topology structures with intricate holes or irregular surface morphology.These structures can be used as lightweight infill,porous scaffold,energy absorber or micro-reactor.With the rapid advancement of 3D printing,the complex topology structures can now be efficiently and accurately fabricated by stacking layered materials.The novel manufacturing technology and application background put forward new demands and challenges to the current design methodologies of complex topology structures.In this paper,a brief review on the development of recent complex topology structure design methods was provided;meanwhile,the limitations of existing methods and future work are also discussed in the end.

A Combined Probabilistic and Optimization Approach for Improved Chemical Mixing Systems Design

A design analysis of a mixing nozzle was performed using a combination of probabilistic and optimization techniques. A novel approach was utilized where probabilistic analysis was used to reduce the number of geometric constraints based on sensitivity factors. An optimization algorithm used only the most significant parameters to maximize mixing. A second probabilistic analysis was performed after optimization was com-plete in order to quantitatively predict the effects of manufacturing tolerances on mixing performance. This process for automated design is attractive over full parameter optimization techniques due to the computa-tional efficiency resulting from an intelligent reduction in evaluated variables.