基于Aspen Dynamics超精馏塔的动态模拟与控制

以异戊烷/正戊烷分离过程为例,利用Aspen Dynamics对超精馏塔的动态控制特性进行了研究。在稳态模拟的基础上,通过进料组成灵敏度分析和动态模拟,对3种单产品纯度控制结构进行了比较,运用Aspen Dynamics对4种双产品纯度控制方案进行了动态模拟与分析。结果表明,面临进料流量和组成扰动时,R/F(摩尔比)结构为最优单产品纯度控制方案,D-BR结构为最佳双产品控制方案且优于R/F(摩尔)结构。

三七治疗骨关节炎机制:基于UHPLC-QE-MS、网络药理学及分子动力学模拟

背景:课题组前期研究发现三七能够修复骨细胞的形态结构,对于治疗骨关节炎具有良好的应用前景,但目前对于三七的具体作用机制尚不清楚。目的:采用超高效液相色谱-四极杆-静电场轨道阱串联质谱(ultra-high performance liquid chromatography-Q exactive-mass spectrometry,UHPLC-QE-MS)技术鉴定三七的主要成分,并结合网络药理学、分子对接和分子动力学模拟探究三七治疗骨关节炎的作用机制。方法:利用UHPLC-QE-MS技术鉴定三七的主要成分后,运用TCMSP数据库筛选活性成分,通过TCMSP和Uniprot数据库查找活性成分靶点,通过疾病数据库筛选骨关节炎靶点。在药物靶点与疾病靶点取交集后,导入STRING数据库和Cytoscape软件构建蛋白互作网络筛选关键靶点,通过“活性成分-作用靶点”网络筛选关键活性成分。再对关键靶点进行富集分析,并对关键活性成分和关键靶点进行分子对接验证,最后选取结合能最低的结果进行分子动力学模拟。结果与结论:①在三七溶液中共鉴定出57种活性成分,成分靶点与疾病靶点交集50个,关键活性成分5个(槲皮素、熊脱氧胆酸、山奈酚、柚皮素和红藻氨酸),关键靶点5个(白细胞介素6、基质金属蛋白酶9、白细胞介素1β、白蛋白和趋化因子配体2);②基因本体功能富集642个条目,其中620个条目代表生物过程,21个条目代表分子功能,1个条目代表细胞成分;京都基因与基因组百科全书通路分析63条通路,主要涉及雌激素信号通路、白细胞介素17信号通路和高糖基化终末产物-高糖基化终末产物受体信号通路;③分子对接显示关键活性成分和关键靶点结合活性良好,分子动力学模拟提示槲皮素和基质金属蛋白酶9间的相互作用稳定;④对三七成分进行了较全面研究,初步阐明了其药效物质基础,预测三七可通过多组分、多靶点、多途径和多通路发挥抗炎、软骨保护和免疫调节作用来治疗骨关节炎。

纳米尺度下水液滴撞击固体表面润湿性行为的分子动力学模拟

本文采用分子动力学方法研究纳米尺度下水液滴碰撞铜壁面的润湿过程,水滴温度和固液作用强度对润湿性行为的影响以及直径为4.67 nm球形液滴在273 K-353 K温区、固液作用强度在1-3范围内,水滴的润湿行为和平衡接触角与温度、固液作用强度之间的变化关系.研究结果显示:液滴在不同润湿性壁面上会产生明显不同的润湿演化特性.模拟结果表明对于亲水材料,由于壁面附近水分子所受的势能束缚随温度升高而增强,平衡接触角则相应减小;对于疏水材料,由于随温度的升高分子之间增加的势能大于固液之间增加的势能而表现出平衡接触角随着温度升高而增大的趋势.因此,针对其材料亲水性能,可以通过改变温度影响其润湿行为,从而提高传热、传质和自清洁性能.

高温下HMX热分解反应分子动力学模拟

本文采用ReaxFF-lg反应分子动力学方法研究了奥克托金(HMX)在六种不同温度下的初始反应热分解过程,验证了ReaxFF-lg势函数对HMX体系的适用性,计算了不同温度下HMX体系势能、总物种演化趋势、初始反应产物以及指前因子和活化能.结果表明,HMX热分解过程主要有三种初始分解机理:N-NO_(2)键的断裂,HONO的解离和主环上C-N键的断裂,计算得到的初始分解阶段活化能Ea和指前因子ln(A),与实验值相吻合.

Study on the coupling calculation method for the launch dynamics of a self-propelled artillery multibody system considering engraving process

The launch dynamics theory for multibody systems emerges as an innovative and efficacious approach for the study of launch dynamics,capable of addressing the challenges of complex modeling,diminished computational efficiency,and imprecise analyses of system dynamic responses found in the dynamics research of intricate multi-rigid-flexible body systems,such as self-propelled artillery.This advancement aims to enhance the firing accuracy and launch safety of self-propelled artillery.Recognizing the shortfall of overlooking the band engraving process in existing theories,this study introduces a novel coupling calculation methodology for the launch dynamics of a self-propelled artillery multibody system.This method leverages the ABAQUS subroutine interface VUAMP to compute the dynamic response of the projectile and barrel during the launch process of large-caliber self-propelled artillery.Additionally,it examines the changes in projectile resistance and band deformation in relation to projectile motion throughout the band engraving process.Comparative analysis of the computational outcomes with experimental data evidences that the proposed method offers a more precise depiction of the launch process of self-propelled artillery,thereby enhancing the accuracy of launch dynamics calculations for self-propelled artillery.

Community structure and species diversity dynamics of a subtropical evergreen broad-leaved forest in China:2005 to 2020

Here,we characterize the temporal and spatial dynamics of forest community structure and species diversity in a subtropical evergreen broad-leaved forest in China.We found that community structure in this forest changed over a 15-year period.Specifically,renewal and death of common species was large,with the renewal of individuals mainly concentrated within a few populations,especially those of Aidia canthioides and Cryptocarya concinna.The numbers of individual deaths for common species were concentrated in the small and mid-diameter level.The spatial distribution of community species diversity fluctuated in each monitoring period,showing a more dispersed diversity after the 15-year study period,and the coefficient of variation on quadrats increased.In 2010,the death and renewal of the community and the spatial variation of species diversity were different compared to other survey years.Extreme weather may have affected species regeneration and community stability in our subtropical monsoon evergreen broad-leaved forests.Our findings suggest that strengthening the monitoring and management of the forest community will help better understand the long-and short-term causes of dynamic fluctuations of community structure and species diversity,and reveal the factors that drive changes in community structure.

The impact of demographic dynamics on food consumption and its environmental outcomes:Evidence from China

With increasing population and changing demographics,food consumption has experienced a significant transition in quantity and quality.However,a dearth of knowledge remains regarding its environmental impacts and how it responds to demographic dynamics,particularly in emerging economies like China.Using the two-stage Quadratic Almost Demand System(QUAIDS)model,this study empirically examines the impact of demographic dynamics on food consumption and its environmental outcomes based on the provincial data from 2000 to 2020 in China.Under various scenarios,according to changes in demographics,we extend our analysis to project the long-term trend of food consumption and its environmental impacts,including greenhouse gas(GHG)emissions,water footprint(WF),and land appropriation(LA).The results reveal that an increase in the proportion of senior people significantly decreases the consumption of grain and livestock meat and increases the consumption of poultry,egg,and aquatic products,particularly for urban residents.Moreover,an increase in the proportion of males in the population leads to higher consumption of poultry and aquatic products.Correspondingly,in the current scenario of an increased aging population and sex ratio,it is anticipated that GHG emissions,WF,and LA are likely to decrease by 1.37,2.52,and 3.56%,respectively.More importantly,in the scenario adhering to the standards of nutritional intake according to the Dietary Guidelines for Chinese Residents in 2022,GHG emissions,WF,and LA in urban areas would increase by 12.78,20.94,and 18.32%,respectively.Our findings suggest that changing demographics should be considered when designing policies to mitigate the diet-environment-health trilemma and achieve sustainable food consumption.

随机纤维膜过滤器捕集浮游生物颗粒的DPM数值模拟

目前常用的深海浮游生物取样方法,是采用水泵抽取海水,并通过过滤技术捕捉其中的浮游生物。因此,以浮游生物过滤器为研究对象,通过随机算法建立三维纤维膜微观模型,并基于相似准则对纤维膜模型进行数值模拟研究,同时,采用拉格朗日离散相模型(DPM)追踪浮游生物颗粒在过滤器内的运动轨迹。研究结果表明:入口速度的变化对流场的压力和速度分布有显著影响,随着入口速度增加,流场内部速度差增大,流场中的压力分布出现明显的分层现象,且压力损失随入口速度增大而增大。其孔隙较小的纤维模型具有更好的过滤性能,对浮游生物颗粒的过滤效率基本稳定在80%。

Analysis of CH_(4) and H_(2) Adsorption on Heterogeneous Shale Surfaces Using aMolecular Dynamics Approach

Determining the adsorption of shale gas on complex surfaces remains a challenge in molecular simulation studies.Difficulties essentially stem from the need to create a realistic shale structure model in terms of mineral heterogeneityand multiplicity.Moreover,precise characterization of the competitive adsorption of hydrogen andmethane in shale generally requires the experimental determination of the related adsorptive capacity.In thisstudy,the adsorption of adsorbates,methane(CH_(4)),and hydrogen(H_(2))on heterogeneous shale surface modelsof Kaolinite,Orthoclase,Muscovite,Mica,C_(60),and Butane has been simulated in the frame of a moleculardynamic’s numerical technique.The results show that these behaviors are influenced by pressure and potentialenergy.On increasing the pressure from 500 to 2000 psi,the sorption effect for CH_(4)significantly increasesbut shows a decline at a certain stage(if compared to H_(2)).The research findings also indicate that raw shalehas a higher capacity to adsorb CH_(4)compared to hydrogen.However,in shale,this difference is negligible.

Millisecond dynamics of colloidal suspension studied by X-ray photon correlation spectroscopy at the Shanghai Synchrotron Radiation Facility

X-ray photon correlation spectroscopy(XPCS)has emerged as a powerful tool for probing the nanoscale dynamics of soft condensed matter and strongly correlated materials owing to its high spatial resolution and penetration capabilities.This technique requires high brilliance and beam coherence,which are not directly available at modern synchrotron beamlines in China.To facilitate future XPCS experiments,we modified the optical setup of the newly commissioned BL10U1 USAXS beamline at the Shanghai Synchrotron Radiation Facility(SSRF).Subsequently,we performed XPCS measurements on silica suspensions in glycerol,which were opaque owing to their high concentrations.Images were collected using a high frame rate area detector.A comprehensive analysis was performed,yielding correlation functions and several key dynamic parameters.All the results were consistent with the theory of Brownian motion and demonstrated the feasibility of XPCS at SSRF.Finally,by carefully optimizing the setup and analyzing the algorithms,we achieved a time resolution of 2 ms,which enabled the characterization of millisecond dynamics in opaque systems.

基于Aspen Dynamics的甲醇合成塔动态模拟

以某年产300kt甲醇合成装置为研究对象,利用先进的Aspen Plus工程设计软件对其进行全流程稳态模拟;并在稳态模拟的基础上,应用Aspen Dynamics软件对甲醇合成塔进行动态模拟,从而得到可供参考的最优的工艺控制参数,以指导实际生产操作。

Dynamics and genetic regulation of macronutrient concentrations during grain development in maize

Nitrogen(N), phosphorus(P), and potassium(K) are essential macronutrients that are crucial not only for maize growth and development, but also for crop yield and quality. The genetic basis of macronutrient dynamics and accumulation during grain filling in maize remains largely unknown. In this study, we evaluated grain N, P, and K concentrations in 206 recombinant inbred lines generated from a cross of DH1M and T877 at six time points after pollination. We then calculated conditional phenotypic values at different time intervals to explore the dynamic characteristics of the N, P, and K concentrations. Abundant phenotypic variations were observed in the concentrations and net changes of these nutrients. Unconditional quantitative trait locus(QTL) mapping revealed 41 non-redundant QTLs, including 17, 16, and 14 for the N, P, and K concentrations, respectively. Conditional QTL mapping uncovered 39 non-redundant QTLs related to net changes in the N, P, and K concentrations. By combining QTL, gene expression, co-expression analysis, and comparative genomic data, we identified 44, 36, and 44 candidate genes for the N, P, and K concentrations, respectively, including GRMZM2G371058 encoding a Doftype zinc finger DNA-binding family protein, which was associated with the N concentration, and GRMZM2G113967encoding a CBL-interacting protein kinase, which was related to the K concentration. The results deepen our understanding of the genetic factors controlling N, P, and K accumulation during maize grain development and provide valuable genes for the genetic improvement of nutrient concentrations in maize.

Inflammatory markers,oxidative stress,and mitochondrial dynamics:Repercussions on coronary artery disease in diabetes

Inflammatory markers and mediators that affect the development of cardiovascular diseases have been the focus of recent scientific work.Thus,the purpose of this editorial is to promote a critical debate about the article titled“Nε-carboxymethyl-lysine and inflammatory cytokines,markers,and mediators of coronary artery disease progression in diabetes”,published in the World Journal of Diabetes in 2024.This work directs us to reflect on the role of advanced glycation end products,which are pro-inflammatory products arising from the metabolism of fatty acids and sugars whose main marker in tissues is Nε-carboxymethyllysine(NML).Recent studies have linked high levels of pro-inflammatory agents with the development of coronary artery disease(CAD),especially tumor necrosis factor alpha,interleukins,and C-reactive protein.These inflammatory agents increase the production of reactive oxygen species(ROS),of which people with diabetes are known to have an increased production.The increase in ROS promotes lipid peroxidation,which causes damage to myocytes,promoting myocardial damage.Furthermore,oxidative stress induces the binding of NML to its receptor RAGE,which in turn activates the nuclear factor-kB,and consequently,inflammatory cytokines.These inflammatory cytokines induce endothelial dysfunction,with increased expression of adhesion molecules,changes in endothelial permeability and changes in the expression of nitric oxide.In this sense,the therapeutic use of monoclonal antibodies(inflammatory reducers such as statins and sodium-glucose transport inhibitors)has demonstrated positive results in the regression of atherogenic plaques and consequently CAD.On the other hand,many studies have demonstrated a relationship between mitochondrial dynamics,diabetes,and cardiovascular diseases.This link occurs since ROS have their origin in the imbalance in glucose metabolism that occurs in the mitochondrial matrix,and this imbalance can have its origin in inadequate diet as well as some pathologies.Photobiomodulation(PBM)has recently been considered a possible therapeutic agent for cardiovascular diseases due to its effects on mitochondrial dynamics and oxidative stress.In this sense,therapies such as PBM that act on pro-inflammatory mediators and mitochondrial modulation could benefit those with cardiovascular diseases.

A stable implicit nodal integration-based particle finite element method(N-PFEM)for modelling saturated soil dynamics

In this study,we present a novel nodal integration-based particle finite element method(N-PFEM)designed for the dynamic analysis of saturated soils.Our approach incorporates the nodal integration technique into a generalised Hellinger-Reissner(HR)variational principle,creating an implicit PFEM formulation.To mitigate the volumetric locking issue in low-order elements,we employ a node-based strain smoothing technique.By discretising field variables at the centre of smoothing cells,we achieve nodal integration over cells,eliminating the need for sophisticated mapping operations after re-meshing in the PFEM.We express the discretised governing equations as a min-max optimisation problem,which is further reformulated as a standard second-order cone programming(SOCP)problem.Stresses,pore water pressure,and displacements are simultaneously determined using the advanced primal-dual interior point method.Consequently,our numerical model offers improved accuracy for stresses and pore water pressure compared to the displacement-based PFEM formulation.Numerical experiments demonstrate that the N-PFEM efficiently captures both transient and long-term hydro-mechanical behaviour of saturated soils with high accuracy,obviating the need for stabilisation or regularisation techniques commonly employed in other nodal integration-based PFEM approaches.This work holds significant implications for the development of robust and accurate numerical tools for studying saturated soil dynamics.

Model-driven full system dynamics estimation of PMSM-driven chain shell magazine

Based on the system dynamic model, a full system dynamics estimation method is proposed for a chain shell magazine driven by a permanent magnet synchronous motor(PMSM). An adaptive extended state observer(AESO) is proposed to estimate the unmeasured states and disturbance, in which the model parameters are adjusted in real time. Theoretical analysis shows that the estimation errors of the disturbances and unmeasured states converge exponentially to zero, and the parameter estimation error can be obtained from the extended state. Then, based on the extended state of the AESO, a novel parameter estimation law is designed. Due to the convergence of AESO, the novel parameter estimation law is insensitive to controllers and excitation signal. Under persistent excitation(PE) condition, the estimated parameters will converge to a compact set around the actual parameter value. Without PE signal, the estimated parameters will converge to zero for the extended state. Simulation and experimental results show that the proposed method can accurately estimate the unmeasured states and disturbance of the chain shell magazine, and the estimated parameters will converge to the actual value without strictly continuous PE signals.

Ag^(+)、Zn^(2+)、Cr^(3+)改性Y型分子筛吸附脱除喹啉的模拟计算研究

首先考察了吸附时间对三种改性Y型分子筛AgY、ZnY、CrY吸附脱除模拟燃料中喹啉的影响,结果发现三种分子筛对喹啉的吸附容量和去除率大小顺序均为:AgY>CrY>ZnY.运用Materials Studio软件,采用巨正则蒙特卡洛(GCMC)和密度泛函理论(DFT)对改性Y型分子筛吸附喹啉机理进行了模拟计算研究,得出以下结论:模拟计算AgY、ZnY、CrY的比表面积和孔体积与其低温N2吸附-脱附表征结果基本一致,并且发现改性Y型分子筛的吸附脱氮能力与比表面积和孔体积关系不大;以Fukui函数为基础,采用Mulliken和Hirshfeld两种布局数分析方法模拟计算了三种改性Y型分子筛的相对亲电性并分析Lewis酸强弱,其Lewis酸大小顺序为:AgY>CrY>ZnY;对三种改性分子筛进行了前线轨道分析,其化学吸附活性大小为AgYCrY>ZnY,模拟计算所得各种结果与实验结果顺序完全一致.

Finite Deformation, Finite Strain Nonlinear Dynamics and Dynamic Bifurcation in TVE Solids with Rheology

This paper presents a mathematical model consisting of conservation and balance laws (CBL) of classical continuum mechanics (CCM) and ordered rate constitutive theories in Lagrangian description derived using entropy inequality and the representation theorem for thermoviscoelastic solids (TVES) with rheology. The CBL and the constitutive theories take into account finite deformation and finite strain deformation physics and are based on contravariant deviatoric second Piola-Kirchhoff stress tensor and its work conjugate covariant Green’s strain tensor and their material derivatives of up to order m and n respectively. All published works on nonlinear dynamics of TVES with rheology are mostly based on phenomenological mathematical models. In rare instances, some aspects of CBL are used but are incorrectly altered to obtain mass, stiffness and damping matrices using space-time decoupled approaches. In the work presented in this paper, we show that this is not possible using CBL of CCM for TVES with rheology. Thus, the mathematical models used currently in the published works are not the correct description of the physics of nonlinear dynamics of TVES with rheology. The mathematical model used in the present work is strictly based on the CBL of CCM and is thermodynamically and mathematically consistent and the space-time coupled finite element methodology used in this work is unconditionally stable and provides solutions with desired accuracy and is ideally suited for nonlinear dynamics of TVES with memory. The work in this paper is the first presentation of a mathematical model strictly based on CBL of CCM and the solution of the mathematical model is obtained using unconditionally stable space-time coupled computational methodology that provides control over the errors in the evolution. Both space-time coupled and space-time decoupled finite element formulations are considered for obtaining solutions of the IVPs described by the mathematical model and are presented in the paper. Factors or the physics influencing dynamic response and dynamic bifurcation for TVES with rheology are identified and are also demonstrated through model problem studies. A simple model problem consisting of a rod (1D) of TVES material with memory fixed at one end and subjected to harmonic excitation at the other end is considered to study nonlinear dynamics of TVES with rheology, frequency response as well as dynamic bifurcation phenomenon.

Ultrafast magneto-optical dynamics in nickel(111)single crystal studied by the integration of ultrafast reflectivity and polarimetry probes

With the integration of ultrafast reflectivity and polarimetry probes,we observed carrier relaxation and spin dynamics induced by ultrafast laser excitation of Ni(111)single crystals.The carrier relaxation time within the linear excitation range reveals that electron-phonon coupling and dissipation of photon energy into the bulk of the crystal take tens of picoseconds.On the other hand,the observed spin dynamics indicate a longer time of about 120 ps.To further understand how the lattice degree of freedom is coupled with these dynamics may require the integration of an ultrafast diffraction probe.

Semiclassical approach to spin dynamics of a ferromagnetic S = 1 chain

Motivated by recent experimental progress on the quasi-one-dimensional quantum magnet Ni Nb2O6, we study the spin dynamics of an S = 1 ferromagnetic Heisenberg chain with single-ion anisotropy by using a semiclassical molecular dynamics approach. This system undergoes a quantum phase transition from a ferromagnetic to a paramagnetic state under a transverse magnetic field, and the magnetic response reflecting this transition is well described by our semiclassical method.We show that at low temperature the transverse component of the dynamical structure factor depicts clearly the magnon dispersion, and the longitudinal component exhibits two continua associated with single-and two-magnon excitations,respectively. These spin excitation spectra show interesting temperature dependence as effects of magnon interactions. Our findings shed light on the experimental detection of spin excitations in a large class of quasi-one-dimensional magnets.

Transient Response and Ionic Dynamics in Organic Electrochemical Transistors

The rapid development of organic electrochemical transistors(OECTs)has ushered in a new era in organic electronics,distinguishing itself through its application in a variety of domains,from high-speed logic circuits to sensitive biosensors,and neuromorphic devices like artificial synapses and organic electrochemical random-access memories.Despite recent strides in enhancing OECT performance,driven by the demand for superior transient response capabilities,a comprehensive understanding of the complex interplay between charge and ion transport,alongside electron–ion interactions,as well as the optimization strategies,remains elusive.This review aims to bridge this gap by providing a systematic overview on the fundamental working principles of OECT transient responses,emphasizing advancements in device physics and optimization approaches.We review the critical aspect of transient ion dynamics in both volatile and non-volatile applications,as well as the impact of materials,morphology,device structure strategies on optimizing transient responses.This paper not only offers a detailed overview of the current state of the art,but also identifies promising avenues for future research,aiming to drive future performance advancements in diversified applications.