Molecular-Based Simulation of Feedstock Properties for Complex Reaction System

复杂反应系统的动力学与由集中于深催化的裂开的模拟和结构的面向的 Lumping (两重棉包线) 处理的蒙特卡罗的联合方法在分子的水平上被学习，模型参数借助于一个两重棉包线单位的平淡的分析数据被优化。一个模型被建立与蒙特卡罗模拟转变象两重棉包线那样的复杂反应系统的化工物品到 1000-10000 伪分子，每个分子被 19 个属性表示。模型模拟的结果证明这些伪分子反映了化工物品的特征很好，他们的平均性质与植物数据给了一个好协议。

International study of the Complex Stress Reaction Syndrome:Implications for transdiagnostic clinical practice

BACKGROUND The debate regarding diagnostic classification systems in psychiatry(categorial vs dimensional systems)has essential implications for the diagnosis,prevention and treatment of stress reactions.We previously found a unique pattern of stress reaction in a study executed during the coronavirus disease 2019 pandemic using large representative samples in two countries,and termed it the Complex Stress Reaction Syndrome(CSRS).AIM To investigate CSRS,Type A(psychiatric symptoms,spanning anxiety,depression,stress symptoms,and posttraumatic stress disorder(PTSD)),with or without long-coronavirus disease(COVID)residuals(CSRS,Type B,neuropsychiatric symptoms spanning cognitive deficits and fatigue,excluding systemic symptoms).Our two-tailed hypothesis was that CSRS is a condition related to an unrecognized type of stress reaction in daily life in the general population(Type A)or that it is related to the severe acute respiratory syndrome coronavirus 2 infection and its long-COVID residuals(Type B).METHODS 977 individuals in four continents(North America,Europe,Australia and the Middle East)completed the online study questionnaire in six languages using the Qualtrics platform.The study was managed by six teams in six countries that promoted the study on social media.The questionnaire assessed anxiety,depression,stress symptoms and PTSD(CSRS,Type A),cognitive deficits and fatigue(CSRS,Type B).The data were analyzed using Proportion Analyses,Multivariate Analysis of Co-Variance(MANCOVA),linear regression analyses and validated clinical cutoff points.RESULTS The results of the Proportion Analyses showed that the prevalence of 4 symptoms spanning anxiety,depression,stress symptoms,and PTSD was significantly higher than the most prevalent combinations of fewer symptoms across 4 continents,age groups,and gender.This supports the transdiagnostic argument embedded in the CSRS(Type A).The same pattern of results was found in infected/recovered individuals.The prevalence of the 4 psychiatric symptoms combination was significantly greater than that of 5 and 6 symptoms,when adding cognitive deficits and fatigue,respectively.MANCOVA showed a significant three-way interaction(age×gender×continent).Further analyses showed that the sources of this three-way interaction were threefold relating to two sub-populations at-risk:(1)Individuals that self-identified as non-binary gender scored significantly higher on all 4 psychiatric symptoms of the CSRS,Type A at young age groups(<50 years old)in North America compared to(self-identified)women and men located in the 4 continents studied,and to other ages across the adult life span;and(2)This pattern of results(CSRS,Type A)was found also in women at young ages(<40 years old)in North America who scored higher compared to men and women in other continents and other ages.Linear regression analyses confirmed the MANCOVA results.CONCLUSION These results show a combined mental health risk factor related to stress reactivity,suggesting that the CSRS is sensitive to populations at risk and may be applied to future identification of other vulnerable sub-populations.It also supports the transdiagnostic approach for more accurate prevention and treatment.Time will tell if such transdiagnostic syndromes will be part of the discussions on the next revisions of the traditional classification systems or whether the crisis in psychiatry further evolves.

Relation between the complex Ginzburg-Landau equation and reaction-diffusion system

The complex Ginzburg-Landau equation （CGLE） has been used to describe the travelling wave behaviour in reaction-diffusion （RD） systems. We argue that this description is valid only when the RD system is close to the Hopf bifurcation, and is not valid when a RD system is away from the onset. To test this, we study spirals and anti-spirals in the chlorite-iodide-malonic acid （CIMA） reaction and the corresponding OGLE. Numerical simulations confirm that the OGLE can only be applied to the CIMA reaction when it is very near the Hopf onset.

SYTHESE AND REACTIONS OF HETEROBINUCLEAR COMPLEXES [PhCl_2SnM(Cl)(CO)_3(CH_3CN)_2] (M = Mo, W)

Abstract The complexes [M（CO）;（CH;CN）;]（M=Mo, W）react with an equimolar quantity ofPhSnCl;in dichloromethane at room tempreture to afford new heterobinuclearcomplexes [PhCl;SnM（Cl）(CO);（CH;CN）;] [M=Mo（1）; W（2）]. The complexes reactwith two equivalents of PR;R’（R=Ph, R’=Ph, Me; R=Cy, R’=H） to yield stablecomplexes [PhCl;SnM（Cl）(CO);（PR;R’）;]. Reaction of[PhCl;SnM（Cl）(CO);（CH;CN）;]with one equivalent of PPh;（CH;）nPPh;（n=I,2） or bulky phosphine ligands PBu;Clin dichloromethane at room tempreture to give [PhCl;SnMo（Cl）(CO);{PPh;（CH;）n-PPh;}] .CH;Cl;, [PhCl;SnMo（Cl）(CO);PBu;Cl]. CH;Cl;, respectively. The complexes1 and 2 react with phosphite donor ligands P（OMe）;to give [PhCl;SnM（Cl）(CO);-{P（OMe）;};]. All complexes have been characterized by elemental analysis, IRand;HNMR spectroscopies. Here we report the preliminary results of this work.

COMPLEX REACTIONS OF ETHYL-GLUCOSIDES SYNTHESIS OVER ION EXCHANGE RESIN

The glycosidation reactions of D-glucose with ethanol have been carried out over a reusable and separable heterogeneous catalyst, namely, ion exchange resin. Detailed kinetic data for these reactions are reported. A complex reaction model has been developed for interpreting the data. The reactions were found to be global second-order reactions and first -order with respect to each component. Meanwhile, a new regression method is applied to determine the rate constant from time-dependent profiles.

THE STUDY OF THE REACTION OF THE QUASI-AROMATIC COMPLEX [Ni(PnAO)-6H]^(?)WITH FORMALDEHYDE: KINETICS AND MECHANISM

The kinetics of the reaction of [Ni(PnAO)—6H]° with formaldehyde was studied in H_2O—CH_3OH solution under neutral condition and a complicated mechanism with three steps including competitive, consecutive and reverse reactions was proposed.

STUDIES ON THE CHROMOPHORIC REACTIONS OF MIXED POLYNUCLEAR COMPLEXES OF RARE EARTH-ARSENAZO Ⅲ-COPPERO-PHENANTHROLINE

In an acidic solution the mixed polynuclear complexes could be formed by association of rareearth-arsenazo Ⅲ complexing anions with copper o-phenanthrolinate cations.In this paper the formationconditions of lanthanum-arsenazo Ⅲ-copper-o-phenanthroline complex and its related reaction mechanismhave been studied in detail.The complex exhibits an absorption maximum at 663 nm and its apparent molarabsorptivity is found to be 1.22×105L·mol-1·cm-1.The molar ratio of the components in the complex isestimated to be La:arsenazo Ⅲ:Cu:Phen=1:1:1:3.Its possible molecular formula can expressed as[Cu（Phen）3]（La-arsenazo Ⅲ）.The reaction is used to determine micro amounts of lanthanum（or rareearths）in copper containning synthetic samples and satisfactory results are obtained.

A novel profile modification HPF-Co gel satisfied with fractured low permeability reservoirs in high temperature and high salinity

Conformance control and water plugging are a widely used EOR method in mature oilfields.However,majority of conformance control and water plugging agents are unavoidable dehydrated situation in high-temperature and high-salinity low permeability reservoirs.Consequently,a novel conformance control system HPF-Co gel,based on high-temperature stabilizer(CoCl_(2)·H_(2)O,CCH)is developed.The HPF-Co bulk gel has better performances with high temperature(120℃)and high salinity(1×10^(5)mg/L).According to Sydansk coding system,the gel strength of HPF-Co with CCH is increased to code G.The dehydration rate of HPF-Co gel is 32.0%after aging for 150 d at 120℃,showing excellent thermal stability.The rheological properties of HPF gel and HPF-Co gel are also studied.The results show that the storage modulus(G′)of HPF-Co gel is always greater than that of HPF gel.The effect of CCH on the microstructure of the gel is studied.The results show that the HPF-Co gel with CCH has a denser gel network,and the diameter of the three-dimensional network skeleton is 1.5-3.5μm.After 90 d of aging,HPF-Co gel still has a good three-dimensional structure.Infrared spectroscopy results show that CCH forms coordination bonds with N and O atoms in the gel amide group,which can suppress the vibration of cross-linked sites and improve the stability at high temperature.Fractured core plugging test determines the optimized polymer gel injection strategy and injection velocity with HPF-Co bulk gel system,plugging rate exceeding 98%.Moreover,the results of subsequent waterflooding recovery can be improved by 17%.

Preparation of Platinum(II) Complexes with 1-β-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide and its Deoxy-analogue

The platinum (II) complexes of the [Pt (N4,N7-Ribavirin) (DMSO) Cl], [Pt (N4,N7-De-oxyribavirin) (DMSO) Cl] were obtained by the reactions of cis-[Pt (DMSO)2 Cl2] and K[Pt (DMSO) Cl3] with 1-??-D-ribofuranosyl-1,2,4-triazole-3-carboxamide (Ribavirin) and its deoxy-analogue (deoxyribavirin). The preparation of 1-(2'-deoxy-?-D-ribofuranosyl) -1,2,4-triazole-3-carboxamide was also performed through a four-step procedure, protection of 3', 5'-dihydroxyl group of Ribavirin with 1,3-dichloro-1,1,3,3-tetraisopropyldisiloxane (TPDS-Cl), phenoxythio-carbonylation of the 2'-hydroxyl group of 3', 5'-O-TPDS-Ribavirin with phenoxythiocarbonyl-chloride (PTC-Cl), reduction of 2′-O-phenoxythiocarbonyl ester of 3', 5'-O-TPDS-Ribavirin with tri-n-butyltin hydride and AIBN, deprotection of 3', 5'-O-TPDS-Ribavirin with tetrabutylammon-ium fluoride in THF.

Syntheses,Structures and Photoluminescent Properties of Cd(Ⅱ)Polymeric Complexes Based on 5-Aminoisophthalic Acid and Bipyridine Co-ligands

Two novel complexes, namely {[Cd（AIP）（4,4＇-bpy）]·1.3DMF}n（1） and [Cd（AIP）（2,2＇- bpy）]n（2）, have been synthesized through solvothermal reaction（H2AIP = 5-aminoisophthalic acid, 2,2＇-bpy = 2,2＇-bipyridine, 4,4＇-bpy = 4,4＇-bipyridine, and DMF = N,N＇-dimethylformamide） and structurally determined by single-crystal X-ray diffraction. Complex 1 shows a three-dimensional（3D） layer-pillar framework with rectangular channels, while complex 2 displays a two-dimensional（2D） wave net architecture. Furthermore, 1 and 2 were characterized by elemental analysis, infrared spectra（IR）, thermal gravimetric analyses（TGA） and fluorescence measurements. The luminescent properties of 1 dispersed in various organic solvents have been investigated systematically, demonstrating high selectivity for acetone via the fluorescence quenching effect.

Synthesis, Structure and Catalytic Activity of a Manganese(Ⅲ) Complex Based on 2-(2-Hydroxyphenyl)-5,6-dichlorobenzimidazole Ligands

A new ligand, 2-（2-hydroxyphenyl）-5,6-dichlorobenzimidazole, H2pbmCl2（1）, and a novel MnIII complex, [MnIII（HpbmCl2）（pbmCl2）（DMF）2]（2）,（DMF = N,N-dimethylformamide）, have been synthesized and characterized. The crystal of compound 1（C13H8Cl2N2O, Mr = 279.12） belongs to the monoclinic system, space group P21 with a = 3.770（5）, b = 25.20（3）, c = 5.865（7） A, = 92.727（17）o, V = 556.6（12） A3, Z = 2, Dc = 1.665 g/cm^3, S = 1.137, μ= 0.568 mm^-1, F（000） = 284, the final R = 0.0876 and wR = 0.2334 for 1848 independent reflections. The molecule is planar due to the presence of a strong intramolecular hydrogen bond between O–H group of phenol and N atom of imidazole. H2pbmCl2（1） molecules are arranged into a one-dimensional linear chain through intermolecular hydrogen bonds（N–H…O and C–H…Cl）. The crystal of complex 2（C32H27Cl4MnN6O4, Mr = 756.34） belongs to the monoclinic system, space group P21/c with a = 19.043（10）, b = 10.808（5）, c = 18.704（11）A, β= 115.540（6）°, V = 3473（3） A3, Z = 4, Dc = 1.446 g/cm^3, S = 1.3, μ = 0.733 mm-1, F（000） = 1544, the final R = 0.1219 and wR = 0.2681 for 7811 independent reflections. The Mn ion adopts a distorted octahedral geometry coordinated by two deprotonated H2pbmCl2 ligands and two DMF molecules. The [MnIII（HpbmCl2）（pbmCl2）（DMF）2] molecules are arranged into a three-dimensional structure through hydrogen bonds（N–H…N, C–H…N and C–H…Cl） and weak π···πinteractions. The activity measurements suggest that complex 2 is able to serve as a catalyst for H2O2 disproportionation reaction to form O2 in neutral water solution.

On the study of nonlinear dynamics of complex chemical reaction systems

With ever-increasing attentions being paid to complex systems such as the life system, soft matter, and nano-systems, theoretical studies of non-equilibrium nonlinear problems involved in chemical dynamics are now of general interest. In this mini-review, we mainly give a brief introduction to some frontier topics in this field, namely, nonlinear state-state dynamics, nonlinear chemical dynamics on complex networks, and nonlinear dynamics in mesoscopic chemical reaction systems. Deep study of these topics will make great contribution to discovering new laws of chemical dynamics, to exploring new control methods of complex chemical processes, to figuring out the very roles of chemical proc-esses in the life system, and to crosslinking the scientific study of chemistry, physics and biology.

分子尺度的复杂反应体系动力学模拟(Ⅰ) 原料分子的Monte Carlo模拟

以DCC I工艺的工业常规分析数据为基础 ,采用MonteCarlo模拟和结构导向集总相结合的方法在分子尺度上对复杂反应体系的动力学进行研究 .主要介绍了如何将原料转化为 10 0 0个分子 ,每个分子又以 19个特征表示的原料分子的MonteCarlo模拟 .结果表明生成的分子能很好地反映原料的特性 。

催化裂解过程分子尺度反应动力学模型研究

以工业数据为基础,运用结构导向集总方法来构造烃分子,对催化裂解原料油进行了分子尺度上的Monte Carlo模拟。在深入研究催化裂解反应机理的基础上,以原料油模拟产生的分子矩阵作为反应物分子,将结构导向集总方法与Monte Carlo方法相结合,建立了催化裂解过程分子尺度的反应动力学模型。结果表明:Monte Carlo方法可以在分子尺度上实现对催化裂解原料较好的模拟,产品产率和汽油组成与实际值能较好地拟合。且随着虚拟分子数的增加,对原料油性质和反应结果的模拟计算精度提高;模型具有较好的适应性和外推性。

分子尺度的复杂反应体系动力学模拟(Ⅱ) DCC-Ⅰ反应动力学模型的建立

以MonteCarlo模拟和结构导向集总相结合的方法对复杂反应体系DCC Ⅰ系统的反应动力学进行了模拟 ,建立了包括 75条反应规则的DCC Ⅰ的反应网络 .模拟结果表明各种产物的产率随反应深度的变化趋势是合理的 ,主要产物丙烯和汽油在最佳反应深度时的产率和产品性质能够很好地和标定数据拟合 。

石油加工过程的分子级反应动力学模型进展

石油加工过程中存在大量的复杂反应体系,建立这些过程的分子级的动力学模型十分困难。本文综述了分子水平动力学模型的主要研究方法和国内外有代表性的研究成果,指出开发更为细致的分子尺度反应动力学模型来预测产品产率、组成和性质将成为该领域的发展方向。

催化裂解过程分子尺度的反应动力学模拟 Ⅱ.反应动力学模型的建立

在深入研究催化裂解反应机理的基础上,采用结构导向集总方法制定各分子的反应规则,并结合Monte Carlo方法建立了分子尺度的催化裂解反应动力学模型。两种工况条件下的模拟结果表明:产品产率和汽油性质与实际值能较好地拟合,模型具有较好的适应性和外推性。

固定床费托(FT)合成单颗粒催化剂模拟

对费托合成复杂反应体系的单颗粒催化剂进行了基于详细动力学的模型化和模拟。在模型建立中 ,用状态方程关联了多组分气相主体在催化剂孔道中蜡的溶解平衡 ,同时探讨了在被蜡填充的催化剂颗粒的孔道中的主要反应行为 ,初步考察了颗粒内扩散 -反应在不同操作温度和压力下的匹配规律。

复合调节体系对合成溶聚丁苯橡胶的反应动力学及微观结构的影响

以正丁基锂为引发剂、环己烷/己烷为溶剂,采用间歇聚合工艺对丁二烯与苯乙烯进行共聚反应,合成了溶聚丁苯橡胶(SSBR),考察了不同调节体系[四氢呋喃(THF)、THF/三乙胺、THF/叔丁氧基钾、THF/叔戊氧基钾]和引发温度对反应动力学和SSBR微观结构的影响。结果表明,在单一调节体系或二元调节体系下合成的SSBR中始终存在一定量的苯乙烯微嵌段,无法制备全无规型SSBR。