基于认知耦合的产品造型仿生设计研究

为更好地满足用户情感需求、权衡产品造型仿生设计中功能与形式两者的关系,将认知耦合引入产品造型仿生设计过程,探索符合产品情感语义的造型仿生设计方法。根据语义差分(SD)法获得产品目标感知意象评价值,结合熵权法得到各目标感知意象权重;利用造型分析法提取产品造型设计要素,通过数量化Ⅰ类理论建立产品综合感知意象与造型设计要素之间的关联,得到影响产品综合感知意象的造型设计要素优先级排序;采用眼动试验获得生物造型特征认知排序;将生物特征与产品造型要素进行强认知特征耦合匹配,形成初步造型仿生设计方案,并利用模糊综合分析法得到最佳方案,从而建立符合认知耦合的产品造型仿生设计方法。以医疗传感器造型设计为研究实例,验证了该方法的有效性。

DFT Study of Oxygenated Organic Pollutants Catalyzed by Molybdenum Oxides: Comparison of Reaction Mechanisms of MoO_x + HCHO(x = 1, 2, 3)

The reaction mechanisms between formaldehyde and MoOx(x = 1, 2, 3) have been studied thoroughly in this paper. Five reaction pathways were found in three reactions(reactions Ⅰ to Ⅲ) through studying the mechanisms of MoOx(x = 1, 2, 3) catalyzing formaldehyde. Different products were obtained from three reactions. Of all three reactions, the barrier energy of Route ⅡA is the lowest(4.70 kcal/mol), which means in MoOx(x = 1, 2, 3), MoO2 has the best catalytic effect. Compared with other similar non-toxic treatments of formaldehyde, our barrier energy is the lowest. In this research, there was no good leaving group of the compound, so the mechanisms are addition reaction. We speculate that there must be an addition reaction to the more complex reactions to molybdenum oxides and aldehydes. As a chemical reagent for removing formaldehyde, it only absorbs formaldehyde and does not emit other toxic substances outward. Molybdenum oxides retain its original structures of the final products, which means it has excellent stability in the reaction of MoOx(x = 1, 2, 3) + HCHO. The mechanisms of all three reactions are addition reactions, but they are entirely different. As the number of oxygen atoms increases, the reaction mechanisms become simpler.

DFT Study of VOC Pollutants Catalyzed by Optimal MoxOy:Exploration of Reaction Mechanism of CH3COOH + MoO2

We propose the complicated catalytic mechanisms for the acetic acid molecule catalyzed by transition metal oxide MoO2 based on density functional theory calculations.The geometries and energetic values of all stationaries and transition states involved in the three different reaction pathways(ChannelsⅠ,ⅡandⅢ)are reported and analyzed.All reaction mechanisms are fully different from that of MoxOy catalyzing volatile organic compounds(VOCs)in previous studies.The completely new mechanisms catalyzed by MoO2 for acetic acid have been discovered for the first time.ChannelsⅠ(ⅠA andⅠB)andⅡare both addition reactions and channelⅢis hydrogen abstraction reaction by producing a leaving group.The barrier energies of reaction are also compared with other catalytic reactions,showing that MoO2 catalyst expresses a lower barrier energy(8.22 kcal/mol)by addition reaction,which represents MoO2 tends to absorb acetic acid pollution gas via addition reaction rather than release toxic substances.This also means that MoO2 is a more effective and representative catalyst and is suitable for further study of catalytic carboxylic acids,so the reaction mechanisms may provide a useful theoretical guidance and solution for the catalysis of carboxylic acids.

Molecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate Derivatives as the Potential High Energy Explosives

To search for potential energetic materials with large energy density and acceptable thermodynamics and kinetics stability,twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate(named A~L)are designed and analyzed by using density functional theory(DFT)calculations at the B3LYP/6-311G**level of theory.The molecular heats of formation(HOF),electronic structures,impact sensitivity(H_(50)),oxygen balance(OB)and density(ρ)are investigated by isodesmic reaction method and physicochemical formulas.Furthermore,the detonation velocity(D)and detonation pressure(P)are calculated to study the detonation performance by Kamlet-Jacobs(K-J)equation.These results show that new molecule J(H_(50)=36.9 cm,ρ=1.90g/cm^(3),Q=1912.46 cal/g,P=37.82 GPa,D=9.22 km/s,OB=0.00),compound A(H_(50)=27.9 cm,ρ=1.93 g/cm^(3),Q=1612.93 cal/g,P=38.90 GPa,D=9.19 km/s)and compound H(H_(50)=37.3 cm,ρ=1.97 g/cm^(3),Q=1505.06cal/g,P=37.20 GPa,D=9.01 km/s)present promising effects that are far better RDX and HMX as the high energy density materials.Our calculations can provide useful information for the molecular synthesis of novel high energy density materials.

Theoretical Study on the Nitrogen-rich Derivatives Based on 1,2,4-Triazole and 1,2,3-Triazole Rings:an Extended Family of Power Performance Energetic Materials

The geometric and electronic structures of the derivatives of 4-nitro-5-(5-nitroimino-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate(named A~J)are explored employing density functional theory(DFT)calculations at the B3LYP/6-311G^(**)level of theory.Based on the optimized molecular structures,the heats of formation(HOF)are obtained,and the electronic properties,density and molecular sensitivity by characteristic heights(H_(50))are discussed.Besides,the detonation performances(detonation velocity,detonation pressure)are estimated via Kamlet-Jacobs(K-J)formula.Compounds B(H50=29.4 cm,ρ=1.91 g/cm^(3),Q=1563.04 cal/g,P=36.05 GPa,D=8.95 km/s)and H(H_(50)=31.9 cm,ρ=1.80 g/cm^(3),Q=1610.09 cal/g,P=37.31 GPa,D=9.12 km/s)have positive HOFs and remarkable insensitivity and good detonation performance,strongly suggesting them as the acceptable new-type explosive.The initiating power surpasses conventional primary explosives,such as HMX.The outstanding detonation power of compounds B and H contributes to its future prospects as a promising green primary explosive.