复合准周期势下的纳米摩擦分子动力学模拟

采用Frenkel-Kontorova模型和涨落-耗散机制相结合的方法模拟一维原子链在复合准周期势能下纳米摩擦过程,考察了在复合准周期势能下各种因素对摩擦的调制作用.结果表明在复合势能形式中对摩擦起到主要调制作用的为构成复合势能中周期较小的余弦势能,此势能的周期和振幅的大小决定了调制作用的强弱.     

基于分子模拟的沥青胶结料物理老化机理研究

利用Materials Studio软件建立沥青的四组分模型,利用体积温度曲线得到了该沥青模型的玻璃化转变温度,同时利用差示扫描量热（DSC）试验验证了沥青模型所得玻璃化转变温度的可靠性,并在低于玻璃化转变温度下利用分子动力学从微观上对沥青分子的物理老化现象进行模拟与分析.结果表明：在低于沥青玻璃化转变温度的等温等压条件下,沥青模型随着时间的延长,出现了自由体积减小、密度增大的物理老化现象;低温下沥青质和胶质导致沥青活动性降低,出现了物理老化现象,实现物理老化的微布朗运动的分子活动力主要来自饱和分和芳香分.     

Nano-milling on monocrystalline copper: A molecular dynamics simulation

Nano-milling is a promising technique for making miniaturized ultraprecision components. However, its underlying material removal mechanism is unclear and the accurate prediction of its performance is lacking. This study performs a systematic molecular dynamics analysis to reveal the material removal in the nano-milling of monocrystalline copper. It was found that the grooves by nano-milling, regardless of the machining parameters used, have two common features: (i) the groove top edge distortion is due to the effects of surface energy and high strain rate and (ii) the groove profile at the outlet side of the tool rotation aligns more closely with the designed geometry as a result of the atom flow variation and residual stress distribution. A dimensional analysis showed that the cutting speed factor and groove dimension factor significantly influence the specific energy and material removal rate in nano-milling. The groove quality can be improved by increasing the groove dimension factor or by decreasing the cutting speed factor. Finally, a machinability chart was developed for quality nano-milling processes.     

聚醚型聚羧酸减水剂的侧链结构对其性能的影响

采用烯丙基聚氧乙烯醚(APEG)、丙烯酸(AA)、马来酸酐(MA)及甲基丙烯磺酸钠(MAS)为单体,以过硫酸铵为引发剂,在水溶液中共聚合成了具有不同长度侧链的聚醚型聚羧酸减水剂。利用凝胶渗透色谱(GPC)测定了不同侧链结构减水剂的分子质量,进而研究了不同分子质量的聚醚型聚羧酸减水剂在水泥颗粒表面的吸附行为对水泥的分散性能和水泥早期水化的影响。结果表明,水泥颗粒对聚醚型聚羧酸减水剂的吸附具有选择性,在相同条件下,水泥颗粒会优先吸附单一侧链结构聚醚型聚羧酸减水剂中分子质量较高的减水剂分子;分子质量适中的复合侧链聚醚型聚羧酸减水剂比单一侧链和分子质量过大或过小的复合侧链聚醚型聚羧酸减水剂更容易在水泥颗粒表面上发生吸附,对水泥颗粒具有显著的分散性能,同时能够显著地延缓水泥早期水化。     

Biosorption of nickel ions from aqueous solutions by natural and modified peanut husks: equilibrium and kinetics

The toxicity and non‐biodegradation of heavy metals, as well as their tendency to accumulate in the soils, water resources and the living organisms, makes them the significant environmental pollutants. Therefore, the reduction and elimination of heavy metal ions from aqueous systems is very important from the ecological, nutritional and environmental reasons. The aim of this study is to investigate whether the natural peanut husks, an agricultural waste, and their chemically modified form are capable to remove Ni(II) ions from aqueous solutions using batch method and to compare their efficiency. The effects of the mass of the natural peanut husks and the initial pH of the solution were studied to find the optimal conditions for maximal removal of Ni(II) ions. MATLAB/Curve Fitting Toolbox was implemented to determine the adequate adsorption isotherm as well as to optimise the equilibrium state of the investigated systems.     

大洋富钴结壳选矿尾矿的表面改性及应用研究

采用酸、碱、盐、有机物等药剂对大洋富钴结壳选矿尾矿进行了单一及复合改性处理,并将改性后的尾矿直接用于吸附模拟废水中的Cu2+、Pb2+、Zn2+、Cd2+等重金属离子,以评价改性效果。结果表明,NaOH、CJ盐和有机物CMB可以提高大洋富钴结壳选矿尾矿的吸附能力,其中CJ盐的改性效果最佳。当CJ占矿重百分比为25%时,CJ改性后尾矿对Cu2+和Pb2+的最大吸附率分别可达49.86%和97.70%,比未改性尾矿的吸附率分别要高出23%和9%以上;而对于Cd2+和Zn2+来说,当CJ占矿重百分比分别为50%和75%时,CJ改性后尾矿对它们的吸附率达最大,分别为38.86%和61.45%,比未改性尾矿的吸附率要高出10%和20%以上。     

微细粒煤泥絮凝助滤新技术的试验研究

文章在系统研究聚丙烯酰胺助滤效果的基础上,为强化微细粒煤泥的过滤脱水行为,提出了基于表面力作用的两步絮凝(剪切絮凝+高分子絮凝)技术。研究表明,两步絮凝技术能显著改善微细粒煤泥的过滤脱水效果。     

水合物生成诱导期研究进展

水合物生成诱导期是用于表征水合物生成过程的重要参数,其研究对于水合物风险控制和水合物技术应用具有重要意义。本文从研究方法、水合物客体分子类型、研究内容和诱导期分布等4个方面总结回顾了国内外近期开展的水合物生成诱导期研究概况,表明其主要围绕诱导期定性影响因素的分析和诱导期定量表征模型的建立两方面展开。介绍了诱导期的主要定性影响因素及其对诱导期的影响规律,阐述了不同类型诱导期定量表征模型的建立过程及其适用范围。结果说明,目前对于水合物生成诱导期定性影响因素的分析研究系统性不强,需要从微观角度对水合物生成及成核机理本质展开进一步研究,而所建立的诱导期定量表征模型也大都只适用于特定条件下的水合物生成诱导期预测。     

COSMO‐based computer‐aided molecular/mixture design: A focus on reaction solvents

In this article, we investigate reaction solvent design using COSMO‐RS thermodynamics in conjunction with computer‐aided molecular design (CAMD) techniques. CAMD using COSMO‐RS has the distinct advantage of being a method based in quantum chemistry, which allows for the incorporation of quantum‐level information about transition states, reactive intermediates, and other important species directly into CAMD problems. This work encompasses three main additions to our previous framework for solvent design (Austin et al., Chem Eng Sci. 2017;159:93–105): (1) altering the group contribution method to estimate hydrogen‐bonding and non‐hydrogen‐bonding σ‐profiles; (2) ab initio modeling of strong solute/solvent interactions such as H‐bonding or coordinate bonding; and (3) solving mixture design problems limited to common laboratory and industrial solvents. We apply this methodology to three diverse case studies: accelerating the reaction rate of a Menschutkin reaction, controlling the chemoselectivity of a lithiation reaction, and controlling the chemoselectivity of a nucleophilic aromatic substitution reaction. We report improved solvents/mixtures in all cases. © 2017 American Institute of Chemical Engineers AIChE J, 63: 104–122, 2018     

H2, CO, N2, O2和CH4在碳膜中的扩散

Diffusion of pure H2, CO, N2,O2 and CH4 gases through nanoporous carbon membrane is investigated by carrying out non-equilibrium molecular dynamics （NEMD） simulations. The flux, transport diffusivity and activation energy for the pure gases diffusing through carbon membranes with various pore widths were investigated. The simulation results reveal that transport diffusivity increases with temperature and pore width, and its values have a magnitude of 10^-7 m^2·s^-1 for pore widths of about 0.80 to 1.21 nm at 273 to 300 K. The activation energies for the gases diffusion through the membrane with various pore widths are about 1-5 kJ·mol^-1, The results of transport diffusivities are comparable with that of Rao and Sircar （J. Membr. Sci., 1996）, indicating the NEMD simulation method is a good tool for predicting the transport diffusivities for gases in porous materials, which is always difficult to be accurately measured by experiments.