Estimating reaction parameters in mechanism-enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach

In order to quantitatively predict nano- as well as other particle-size distributions, one needs to have both a mathematical model and estimates of the parameters that appear in these models. Here, we show how one can use Bayesian inversion to obtain statistical estimates for the parameters that appear in recently derived mechanism-enabled population balance models (ME-PBM) of nanoparticle growth. The Bayesian approach addresses the question of “how well do we know our parameters, along with their uncertainties?.” The results reveal that Bayesian inversion statistical analysis on an example, prototype nanoparticle formation system allows one to estimate not just the most likely rate constants and other parameter values, but also their SDs, confidence intervals, and other statistical information. Moreover, knowing the reliability of the mechanistic model's parameters in turn helps inform one about the reliability of the proposed mechanism, as well as the reliability of its predictions. The paper can also be seen as a tutorial with the additional goal of achieving a “Gold Standard” Bayesian inversion ME-PBM benchmark that others can use as a control to check their own use of this methodology for other systems of interest throughout nature. Overall, the results provide strong support for the hypothesis that there is substantial value in using a Bayesian inversion methodology for parameter estimation in particle formation systems.     

Growth kinetic study of ionic liquid mediated synthesis of gold nanoparticles using Elaeis guineensis (oil palm) kernels extract under microwave irradiation

Gold nanoparticles (AuNPs) are the most studied nanomaterials due to their promising applications. However, surface capping of AuNPs is essential to protect aggregation for enhanced colloidal stability. In this study, a single step method was established to synthesize stable AuNPs using oil palm kernel (OPK) extract prepared in IL[EMIM][OAc] (1-ethyl-3-methylimidazolium acetate). Ionic liquids were used for phytochemicals extraction along with capping and stabilizing of AuNPs after their synthesis. The OPK extract reduced the gold precursor, and UV–vis spectroscopy revealed a sharp surface plasmon (SPR) peaks in the region of 524–529 nm, which confirmed the formation of AuNPs. UV–vis and TEM analysis indicated that microwave assisted synthesis was rapid to synthesize well dispersed and small sized AuNPs in comparison with conventional heating. FTIR analysis of kernels extract before and after its reaction with gold precursor identified the involvement of CH aromatic groups, polyphenolic OH groups, and carbonyl amide groups that are responsible for reduction of trivalent gold ions to AuNPs. EDAX and XPS analysis were performed to identify the elemental gold and its surface interaction with ILs and other organic moieties. Colloidal AuNPs kept at room temperature for periods of six months were remained stable. The change of pristine nanostructure arises due to involvement of different driving forces during growth of nanoparticles. Thermodynamically instability of nanomaterials may leads to Ostwald Repining (OR) or adopt complex pattern of growth and undergo coalesce and orientation attachment (OA). These models were fitted to compare the theoretically growth of particles along with actual increase of particles size. Experimental results suggested that OA growth was originated in early phase, however, it substituted and mainly controlled by OR growth pattern over time.     

多个时间常数线性体系暂态响应方程参数的代数求解法

从线性条件出发,推导了含n个时间常数体系恒电位阶跃时暂态响应方程,并提出一套解析形为ΔI=ΔI_∞+sum from i=1 to n k_iexp(-t/τ_i)暂态方程各未知参数的代数解法。该方法可对未知体系时间常数个数进行判定,比起一般曲线拟合更加快速简便,且抗干扰能力较强。     

一般增长曲线模型参数阵的BLU估计

考虑一般增长曲线模型：Ｙ＝Ｘ１ＢＸ２＋εＥ（Ｖｅｃ（ε））＝０Ｖ（Ｖｅｃ（ε））＝σ２ＶＩｎ（Ｖ０）本文对任一可估函数ＫＢＬ给出了它的ＢＬＵ估计（最佳线性无偏估计），并得到了方差σ２的一个无偏估计．     

脉冲泄流时土壤条件对冲击接地阻抗的影响

 为了探寻电流脉冲泄流时，设备的接地是否有效可靠，用FDTD法分析了脉冲泄流时均一土壤、分层土壤及局部改善土壤的电导率对冲击接地阻抗（TGR）的影响。结果表明：大地电导率对冲击接地阻抗的影响很大；对均一土壤，TGR随大地电导率的增大而减小，大地电导率越大，TGR对接地体的埋深越不敏感。对分层土壤，接地体要埋在大地电导率大的土壤层中，且不要靠近交界面；局部改善大地导电性能对降低TGR效果明显，TGR对改善区域的体积非常敏感，而当电导率大于一定值时，大地电导率的再增加，对TGR的影响不明显。     

Synthesis,growth and characterization of non-linear optical material: l-Tryptophan p-nitrophenol (LTPNP) single crystal

A new nonlinear optical organic crystal l-tryptophan p-nitrophenol (LTPNP) of dimension 19 mm × 2 mm × 1.5 mm has been grown from an aqueous solution for the first time by slow evaporation technique at ambient temperature. The crystal structure of LTPNP was confirmed by single crystal X-ray diffraction. LTPNP crystallizes in non-centrosymmetric monoclinic system with space group P₂₁. The recorded FTIR spectrum confirms the presence of various functional groups in the grown crystal and confirms the formation of LTPNP. Thermal stability and melting temperature of the LTPNP crystal were identified from TG/DTA analysis. The optical absorption study confirms the suitability of the crystal for device applications. LTPNP exhibits SHG efficiency over 1.7 orders of magnitude higher than that of urea and 4 orders of magnitude higher than that of KDP.     

Synthesis and Characterization of Titanium-doped Ordered Mesoporous Alumina

Titanium-doped ordered mesoporous alumina with specific structural properties has been prepared by the evaporation induced self-assembly sol-gel method. The results show that the doped titanium helps to stabilize the ordered mesoporous alumina material without influencing the ordered mesoporosity. The textural properties of the obtained sample are related to the amount of doped titanium. When the molar ratio of aluminum to titanium(n(Al)/n(Ti)) is controlled as 10.2, the titanium-doped ordered mesoporous alumina exhibits high surface area(up to 218 m2 g-1), large pore volume(0.42 cm3 g-1) and narrow pore diameter(6.1 nm) after treating at 900 ℃, showing high thermal stability. Moreover, the obtained sample calcined at 900 ℃ still maintains ordered mesoporous structure and exhibits high thermal stability.     

Seed‐Mediated Synthesis of Gold Tetrahedra in High Purity and with Tunable,Well‐Controlled Sizes

We report a facile synthesis of Au tetrahedra in high purity and with tunable, well‐controlled sizes via seed‐mediated growth. The success of this synthesis relies on the use of single‐crystal, spherical Au nanocrystals as the seeds and manipulation of the reaction kinetics to induce an unsymmetrical growth pattern for the seeds. In particular, the dropwise addition of a precursor solution with a syringe pump, assisted by cetyltrimethylammonium chloride and bromide at appropriate concentrations, was found to be critical to the formation of Au tetrahedra in high purity. Their sizes could be readily tuned in the range of 30–60 nm by simply varying the amount of precursor added to the reaction solution. The current strategy not only enables the synthesis of Au tetrahedra with tunable and controlled sizes but also provides a facile and versatile approach to reducing the symmetry of nanocrystals made of a face‐centered cubic lattice.     

Controllable synthesis,characterization,and growth mechanism of hollow Zn_x Cd_(1-x) S spheres generated by a one-step thermal evaporation method

Novel hollow ZnxCdl xS spheres that are uniform in size are synthesized through the one-step thermal evaporation of a mixture of Zn and CdS powder. From an X-ray diffraction （XRD） study, the hexagonal wurtzite phase of ZnxCdl_xS is verified, and the Zn mole fraction （x） is determined to be 0.09. According to the experimental results, we propose a mechanism for the growth of Zn0.09Cd0.91S hollow spheres. The results of the cathodoluminescence investigation indicate uniform Zn, Cd, and S distribution of alloyed Zn0.09Cd0.91S, instead of separate CdS, ZnS, or nanocrystals of a core- shell structure. To the best of our knowledge, the fabrication of ZnxCd1-xS hollow spheres of this kind by one-step thermal evaporation has never been reported. This work would present a new method of growing and applying hollow spheres on Si substrates, and the discovery of the Zn0.09Cd0.91S hollow spheres would make the investigation of ZnxCd1-xS micro/nanostructures more interesting and intriguing.