Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter

In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures.However,stochastic density functional theory(SDFT)can overcome this limitation.Recently,SDFT and the related mixed stochastic–deterministic density functional theory,based on a plane-wave basis set,have been implemented in the first-principles electronic structure software ABACUS[Q.Liu and M.Chen,Phys.Rev.B 106,125132(2022)].In this study,we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV.Importantly,we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories.Subsequently,we compute and analyze the structural properties,dynamic properties,and transport coefficients of warm dense matter.

陆相咸化湖盆“低TOC”烃源岩高生烃效率探讨——以苏北盆地溱潼凹陷阜宁组二段泥页岩为例

苏北盆地溱潼凹陷阜宁组二段(以下简称阜二段)页岩油勘探取得重大突破,但其泥页岩总有机碳含量(TOC)普遍不高,一般低于2%。业界认为陆相咸化湖盆“低TOC”烃源岩能生成大量油气,称之为陆相咸化湖盆的“低TOC”高效生烃模式。由于生排烃效应,烃源岩的TOC会降低,因此,恢复烃源岩原始TOC对客观认识烃源岩的生烃能力、油气资源评价和持续增储上产具有重要意义。以溱潼凹陷典型钻井阜二段泥页岩为研究对象,利用生烃模拟实验和岩石热解资料,采用热模拟TOC演化、有效碳(PC)演化和元素质量守恒法,对QY1井阜二段泥页岩TOC进行了恢复。结果表明:咸化湖盆烃源岩的TOC恢复系数最高可达3~4,且受到岩相的重要影响。随着热演化程度增高,TOC恢复系数增大,纹层状页岩TOC恢复系数高于块状泥岩,QY1井阜二段Ⅳ亚段泥岩、Ⅰ—Ⅲ亚段页岩TOC恢复系数可分别高达1.1~1.5、1.5~3.0。母质类型和生烃活化能的差异导致页岩成烃转化率和TOC恢复系数高于泥岩。

TOC理论和Witness仿真在汽车产业链整合价值的应用

以某汽车产业链整合企业作为研究对象,以约束理论(TOC)为基础,运用约束理论五步骤法对汽车产业链整合企业进行Witness仿真优化,明显提高了此汽车产业链整合企业的利润收入,达到增加企业价值的目标。

储存条件对总有机碳(TOC)分析校准用蔗糖溶液的影响

为了提高总有机碳(total organic carbon,TOC)分析仪校准用蔗糖溶液定值的准确性,消除影响总有机碳含量的干扰因素,配制拟商业化标准系列溶液,本研究进行了不同水质、不同储存温度、不同材质储存器皿、湿度条件下低浓度蔗糖溶液的稳定性试验和加速实验以及3个批次拟商业化系列标准溶液的组间差异实验。结果显示,超纯水经高压灭菌后TOC含量变化不显著,呈最稳定状态;拧盖广口玻璃瓶储存低浓度蔗糖溶液的最佳温度范围是4~20℃。20℃时,蔗糖溶液中的TOC含量在拧盖聚四氟乙烯(Polytetrafluoroethylene,PTFE)瓶中比在聚丙烯瓶(polypropylen,PP)瓶中更稳定,且与玻璃瓶组无明显差异。加速实验结果显示,在高温(40±2°C)、高湿(75%±5%)条件下储存6个月,PTFE蔗糖溶液的TOC含量无显著变化。此外,随机抽取3个批次的拟商业化溶液并绘制标准曲线,获得了较好重现性和稳定性。通过分析可知,TOC含量会受水质、温度、储存器皿材质及时间等因素影响,选择PTFE能有效减少析出物,提高低浓度蔗糖溶液中TOC含量的稳定性。

Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

Intelligent Transformation: General Intelligence Theory

This paper aims to formalize a general definition of intelligence beyond human intelligence. We accomplish this by re-imagining the concept of equality as a fundamental abstraction for relation. We discover that the concept of equality = limits the sensitivity of our mathematics to abstract relationships. We propose a new relation principle that does not rely on the concept of equality but is consistent with existing mathematical abstractions. In essence, this paper proposes a conceptual framework for general interaction and argues that this framework is also an abstraction that satisfies the definition of Intelligence. Hence, we define intelligence as a formalization of generality, represented by the abstraction ∆∞Ο, where each symbol represents the concepts infinitesimal, infinite, and finite respectively. In essence, this paper proposes a General Language Model (GLM), where the abstraction ∆∞Ο represents the foundational relationship of the model. This relation is colloquially termed “The theory of everything”.

Contract Mechanism of Water Environment Regulation for Small and Medium Sized Enterprises Based on Optimal Control Theory

The small and scattered enterprise pattern in the county economy has formed numerous sporadic pollution sources, hindering the centralized treatment of the water environment, increasing the cost and difficulty of treatment. How enterprises can make reasonable decisions on their water environment behavior based on the external environment and their own factors is of great significance for scientifically and effectively designing water environment regulation mechanisms. Based on optimal control theory, this study investigates the design of contractual mechanisms for water environmental regulation for small and medium-sized enterprises. The enterprise is regarded as an independent economic entity that can adopt optimal control strategies to maximize its own interests. Based on the participation of multiple subjects including the government, enterprises, and the public, an optimal control strategy model for enterprises under contractual water environmental regulation is constructed using optimal control theory, and a method for calculating the amount of unit pollutant penalties is derived. The water pollutant treatment cost data of a paper company is selected to conduct empirical numerical analysis on the model. The results show that the increase in the probability of government regulation and public participation, as well as the decrease in local government protection for enterprises, can achieve the same regulatory effect while reducing the number of administrative penalties per unit. Finally, the implementation process of contractual water environmental regulation for small and medium-sized enterprises is designed.

A Function-Aware Mimic Defense Theory and Its Practice

In recent years,network attacks have been characterized by diversification and scale,which indicates a requirement for defense strategies to sacrifice generalizability for higher security.As the latest theoretical achievement in active defense,mimic defense demonstrates high robustness against complex attacks.This study proposes a Function-aware,Bayesian adjudication,and Adaptive updating Mimic Defense(FBAMD)theory for addressing the current problems of existing work including limited ability to resist unknown threats,imprecise heterogeneous metrics,and over-reliance on relatively-correct axiom.FBAMD incorporates three critical steps.Firstly,the common features of executors’vulnerabilities are obtained from the perspective of the functional implementation(i.e,input-output relationships extraction).Secondly,a new adjudication mechanism considering Bayes’theory is proposed by leveraging the advantages of both current results and historical confidence.Furthermore,posterior confidence can be updated regularly with prior adjudication information,which provides mimic system adaptability.The experimental analysis shows that FBAMD exhibits the best performance in the face of different types of attacks compared to the state-of-the-art over real-world datasets.This study presents a promising step toward the theo-retical innovation of mimic defense.

Functional microfluidics:theory,microfabrication,and applications

Microfluidic devices are composed of microchannels with a diameter ranging from ten to a few hundred micrometers.Thus,quite a small(10-9–10-18l)amount of liquid can be manipulated by such a precise system.In the past three decades,significant progress in materials science,microfabrication,and various applications has boosted the development of promising functional microfluidic devices.In this review,the recent progress on novel microfluidic devices with various functions and applications is presented.First,the theory and numerical methods for studying the performance of microfluidic devices are briefly introduced.Then,materials and fabrication methods of functional microfluidic devices are summarized.Next,the recent significant advances in applications of microfluidic devices are highlighted,including heat sinks,clean water production,chemical reactions,sensors,biomedicine,capillaric circuits,wearable electronic devices,and microrobotics.Finally,perspectives on the challenges and future developments of functional microfluidic devices are presented.This review aims to inspire researchers from various fields engineering,materials,chemistry,mathematics,physics,and more—to collaborate and drive forward the development and applications of functional microfluidic devices,specifically for achieving carbon neutrality.

Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems

In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.In our research,we propose an optimization method to expedite density functional theory(DFT)calculations for systems with large aspect ratios,such as metallic nanorods,nanowires,or scanning tunneling microscope tips.This method focuses on employing basis set to expand the electron density,Coulomb potential,and exchange-correlation potential.By precomputing integrals and caching redundant results,this expansion streamlines the integration process,significantly accelerating DFT computations.As a case study,we have applied this optimization to metallic nanorod systems of various radii and lengths,obtaining corresponding ground-state electron densities and potentials.

Tuning MXenes Towards Their Use in Photocatalytic Water Splitting

Finding appropriate photocatalysts for solar-driven water(H_(2)O)splitting to generate hydrogen(H_(2))fuel is a challenging task,particularly when guided by conventional trial-and-error experimental methods.Here,density functional theory(DFT)is used to explore the MXenes photocatalytic properties,an emerging family of two-dimensional(2D)transition metal carbides and nitrides with chemical formula M_(n+1)X_(n)T_(x),known to be semiconductors when having T_(x)terminations.More than 4,000 MXene structures have been screened,considering different compositional(M,X,T_(x),and n)and structural(stacking and termination position)factors,to find suitable MXenes with a bandgap in the visible region and band edges that align with the water-splitting half-reaction potentials.Results from bandgap analysis show how,in general,MXenes with n=1 and transition metals from group III present the most cases with bandgap and promising sizes,with C-MXenes being superior to N-MXenes.From band alignment calculations of candidate systems with a bandgap larger than 1.23 eV,the minimum required for a water-splitting process,Sc_(2)CT_(2),Y_(2)CT_(2)(T_(x)=Cl,Br,S,and Se)and Y_(2)CI_(2)are highlighted as adequate photocatalysts.

Prospect Theory Based Individual Irrationality Modelling and Behavior Inducement in Pandemic Control

Understanding and modeling individuals’behaviors during epidemics is crucial for effective epidemic control.However,existing research ignores the impact of users’irrationality on decision-making in the epidemic.Meanwhile,existing disease control methods often assume users’full compliance with measures like mandatory isolation,which does not align with the actual situation.To address these issues,this paper proposes a prospect theorybased framework to model users’decision-making process in epidemics and analyzes how irrationality affects individuals’behaviors and epidemic dynamics.According to the analysis results,irrationality tends to prompt conservative behaviors when the infection risk is low but encourages risk-seeking behaviors when the risk is high.Then,this paper proposes a behavior inducement algorithm to guide individuals’behaviors and control the spread of disease.Simulations and real user tests validate our analysis,and simulation results show that the proposed behavior inducement algorithm can effectively guide individuals’behavior.

Density functional theory study of B- and Si-doped carbons and their adsorption interactions with sulfur compounds

Understanding the adsorption interactions between carbon materials and sulfur compounds has far-reaching impacts,in addition to their well-known important role in energy storage and conversion,such as lithium-ion batteries.In this paper,properties of intrinsic B or Si single-atom doped,and B-Si codoped graphene(GR)and graphdiyne(GDY)were investigated by using density functional theory-based calculations,in which the optimal doping configurations were explored for potential applications in adsorbing sulfur compounds.Results showed that both B or Si single-atom doping and B-Si codoping could substantially enhance the electron transport properties of GR and GDY,improving their surface activity.Notably,B and Si atoms displayed synergistic effects for the codoped configurations,where B-Si codoped GR/GDY exhibited much better performance in the adsorption of sulfurcontaining chemicals than single-atom doped systems.In addition,results demonstrated that,after B-Si codoping,the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR,indicating that B-Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents.

Local thermal conductivity of inhomogeneous nano-fluidic films:A density functional theory perspective

Combining the mean field Pozhar-Gubbins(PG)theory and the weighted density approximation,a novel method for local thermal conductivity of inhomogeneous fluids is proposed.The correlation effect that is beyond the mean field treatment is taken into account by the simulation-based empirical correlations.The application of this method to confined argon in slit pore shows that its prediction agrees well with the simulation results,and that it performs better than the original PG theory as well as the local averaged density model(LADM).In its further application to the nano-fluidic films,the influences of fluid parameters and pore parameters on the thermal conductivity are calculated and investigated.It is found that both the local thermal conductivity and the overall thermal conductivity can be significantly modulated by these parameters.Specifically,in the supercritical states,the thermal conductivity of the confined fluid shows positive correlation to the bulk density as well as the temperature.However,when the bulk density is small,the thermal conductivity exhibits a decrease-increase transition as the temperature is increased.This is also the case in which the temperature is low.In fact,the decrease-increase transition in both the small-bulk-density and low-temperature cases arises from the capillary condensation in the pore.Furthermore,smaller pore width and/or stronger adsorption potential can raise the critical temperature for condensation,and then are beneficial to the enhancement of the thermal conductivity.These modulation behaviors of the local thermal conductivity lead immediately to the significant difference of the overall thermal conductivity in different phase regions.

The “Dead Universe” Theory: Natural Separation of Galaxies Driven by the Remnants of a Supermassive Dead Universe

This article explores the dead universe theory as a novel interpretation for the origin and evolution of the universe, suggesting that our cosmos may have originated from the remnants of a preceding universe. This perspective challenges the conventional Big Bang theory, particularly concerning dark matter, the expansion of the universe, and the interpretation of phenomena such as gravitational waves.

Argа-Bilig theory in traditional Mongolian medicine:a theoretical and practical perspective

The concept of Arga and Bilig serves as a foundational principle in both ancient Mongolian philosophy and traditional Mongolian medicine (TMM). Arga, symbolized by brightness and associated with qualities of fire and activity, complements Bilig, symbolized by darkness and representing attributes of water and stillness. Together, these opposing forces permeate all aspects of existence, from the genesis of parenthood to the interplay of day and night. Understanding Arga-Bilig is crucial for diagnosing and treating diseases, as it illuminates the source of imbalance within the body. This review provides an overview of the significance of Arga-Bilig in Mongolian philosophy and its application in TMM, emphasizing the dynamic interplay of these opposing forces and their role in maintaining balance and harmony within the body.

不同废水中COD与TOC的区别及相关性研究

本文从定义(意义)、测定原理、测定对象、干扰因素等方面论述了COD与TOC的区别及相关性。简要分析了页岩、印染、医药、食品和化工行业共五类废水中的COD随TOC变化的规律,表明两者的变化趋势虽然总体一致,但也会出现波动,两者不能相互替代,而是相互补充的关系,所以对于复杂水质宜选用多个指标进行综合评价。

基于TOC理论对铸造工序的瓶颈探寻及改善

针对某精密铸造企业面临的市场需求变化和生产规模扩大的挑战,着重探讨了产品生产的瓶颈优化问题。基于约束理论(TOC),对该企业铸造工序进行了分析,建立了适用于该企业的生产能力核算方法,探寻其当前产品瓶颈现状;首先,运用全局设备效率(OEE)及瓶颈指标等定量分析方法测算企业生产流程的瓶颈工序;其次,根据各工序在制品库存积压数量和采用快速流动法等定性分析方法进行识别,确定了瓶颈工序为熔炼浇注工序,找出影响产能的具体问题;最后提出工序优化方法及改进具体措施,为企业提高生产效率、降低成本提供一定的参考。

Comparative study on phase transition behaviors of fractional molecular field theory and random-site Ising model

Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin glasses.In order to verify the feasibility of this theory,this paper fits it to the Monte Carlo simulations of specific heat and susceptibility versus temperature of two-dimensional(2D)random-site Ising model(2D-RSIM).The results indicate that the FMFT deviates from the 2D-RSIM significantly.The main reason for the deviation is that the 2D-RSIM is a typical system of component random distribution,where the real order parameter is spatially heterogeneous and has no symmetry of space translation,but the basic assumption of FMFT means that the parameter is spatially uniform and has symmetry of space translation.

Foundations of the Scale-Symmetric Theory and the Illusory Total Width of the Off-Shell Higgs Bosons

Here we present the foundations of the Scale-Symmetric Theory (SST), i.e. the fundamental phase transitions of the initial inflation field, the atom-like structure of baryons and different types of black holes. Within SST we show that the transition from the nuclear strong interactions in the off-shell Higgs boson production to the nuclear weak interactions causes that the real total width of the Higgs boson from the Higgs line shape (i.e. 3.3 GeV) decreases to 4.3 MeV that is the illusory total width. Moreover, there appear some glueballs/condensates with the energy 3.3 GeV that accompany the production of the off-shell Higgs bosons.