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.

Product family modeling technology for customized cosmetic packaging design based on basic-element theory

Background:As the market demands change,SMEs(small and medium-sized enterprises)have long faced many design issues,including high costs,lengthy cycles,and insufficient innovation.These issues are especially noticeable in the domain of cosmetic packaging design.Objective:To explore innovative product family modeling methods and configuration design processes to improve the efficiency of enterprise cosmetic packaging design and develop the design for mass customization.Methods:To accomplish this objective,the basic-element theory has been introduced and applied to the design and development system of the product family.Results:By examining the mapping relationships between the demand domain,functional domain,technology domain,and structure domain,four interrelated models have been developed,including the demand model,functional model,technology model,and structure model.Together,these models form the mechanism and methodology of product family modeling,specifically for cosmetic packaging design.Through an analysis of a case study on men’s cosmetic packaging design,the feasibility of the proposed product family modeling technology has been demonstrated in terms of customized cosmetic packaging design,and the design efficiency has been enhanced.Conclusion:The product family modeling technology employs a formalized element as a module configuration design language,permeating throughout the entire development cycle of cosmetic packaging design,thus facilitating a structured and modularized configuration design process for the product family system.The application of the basic-element principle in product family modeling technology contributes to the enrichment of the research field surrounding cosmetic packaging product family configuration design,while also providing valuable methods and references for enterprises aiming to elevate the efficiency of cosmetic packaging design for the mass customization product model.

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.

Langmuir-Schaefer Film Investigation and Density Functional Theory Band Gap Calculations of Calix[n]arene-Para-Aminobenzoic Acid for Drug Nanosensor Application

Calix[n]arenes was utilized to detect PABA,the primary sunscreen component.This study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density functional theory(DFT).Using the Langmuir-Schaefer(LS)technique,an ultrathin film composed of calix[n]arenes and their complexes with PABA was deposited on various substrates.Based on the Langmuir study,the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:1.All of the LS films formed were then characterized by ultravioletvisible spectroscopy(UV-Vis),Fourier-transform infrared spectroscopy(FTIR)and carbon,hydrogen,nitrogen,sulfur elemental analyzer(CHNS).The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and PABA.The sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the hosts’effective trapping capacity.The outcomes of this study could be applied to drug delivery systems for future pharmaceutical and medical applications.

An Improved CREAM Model Based on DS Evidence Theory and DEMATEL

Cognitive Reliability and Error Analysis Method(CREAM)is widely used in human reliability analysis(HRA).It defines nine common performance conditions(CPCs),which represent the factors thatmay affect human reliability and are used to modify the cognitive failure probability(CFP).However,the levels of CPCs are usually determined by domain experts,whichmay be subjective and uncertain.What’smore,the classicCREAMassumes that the CPCs are independent,which is unrealistic.Ignoring the dependence among CPCs will result in repeated calculations of the influence of the CPCs on CFP and lead to unreasonable reliability evaluation.To address the issue of uncertain information modeling and processing,this paper introduces evidence theory to evaluate the CPC levels in specific scenarios.To address the issue of dependence modeling,the Decision-Making Trial and Evaluation Laboratory(DEMATEL)method is used to process the dependence among CPCs and calculate the relative weights of each CPC,thus modifying the multiplier of the CPCs.The detailed process of the proposed method is illustrated in this paper and the CFP estimated by the proposed method is more reasonable.

Island biogeography theory and the habitat heterogeneity jointly explain global patterns of Rhododendron diversity

Mountain biodiversity is of great importance to biogeography and ecology.However,it is unclear what ecological and evolutionary processes best explain the generation and maintenance of its high levels of species diversity.In this study,we determined which of six common hypotheses(e.g.,climate hypotheses,habitat heterogeneity hypothesis and island biogeography theory)best explain global patterns of species diversity in Rhododendron.We found that Rhododendron diversity patterns were most strongly explained by proxies of island biogeography theory(i.e.,mountain area)and habitat heterogeneity(i.e.,elevation range).When we examined other relationships important to island biogeography theory,we found that the planimetric area and the volume of mountains were positively correlated with the Rhododendron diversity,whereas the‘mountains-to-mainland’distance was negatively correlated with Rhododendron diversity and shared species.Our findings demonstrate that Rhododendron diversity can be explained by island biogeography theory and habitat heterogeneity,and mountains can be regarded as islands which supported island biogeography theory.

Distributed Matching Theory-Based Task Re-Allocating for Heterogeneous Multi-UAV Edge Computing

Many efforts have been devoted to efficient task scheduling in Multi-Unmanned Aerial Vehicle(UAV)edge computing.However,the heterogeneity of UAV computation resource,and the task re-allocating between UAVs have not been fully considered yet.Moreover,most existing works neglect the fact that a task can only be executed on the UAV equipped with its desired service function(SF).In this backdrop,this paper formulates the task scheduling problem as a multi-objective task scheduling problem,which aims at maximizing the task execution success ratio while minimizing the average weighted sum of all tasks’completion time and energy consumption.Optimizing three coupled goals in a realtime manner with the dynamic arrival of tasks hinders us from adopting existing methods,like machine learning-based solutions that require a long training time and tremendous pre-knowledge about the task arrival process,or heuristic-based ones that usually incur a long decision-making time.To tackle this problem in a distributed manner,we establish a matching theory framework,in which three conflicting goals are treated as the preferences of tasks,SFs and UAVs.Then,a Distributed Matching Theory-based Re-allocating(DiMaToRe)algorithm is put forward.We formally proved that a stable matching can be achieved by our proposal.Extensive simulation results show that Di Ma To Re algorithm outperforms benchmark algorithms under diverse parameter settings and has good robustness.

SHARP MORREY REGULARITY THEORY FOR A FOURTH ORDER GEOMETRICAL EQUATION

This paper is a continuation of recent work by Guo-Xiang-Zheng[10].We deduce the sharp Morrey regularity theory for weak solutions to the fourth order nonhomogeneous Lamm-Rivière equation △^{2}u=△(V▽u)+div(w▽u)+(▽ω+F)·▽u+f in B^(4),under the smallest regularity assumptions of V,ω,ω,F,where f belongs to some Morrey spaces.This work was motivated by many geometrical problems such as the flow of biharmonic mappings.Our results deepens the Lp type regularity theory of[10],and generalizes the work of Du,Kang and Wang[4]on a second order problem to our fourth order problems.

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.

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.

A novel algorithm for evaluating cement azimuthal density based on perturbation theory in horizontal well

Cement density monitoring plays a vital role in evaluating the quality of cementing projects,which is of great significance to the development of oil and gas.However,the presence of inhomogeneous cement distribution and casing eccentricity in horizontal wells often complicates the accurate evaluation of cement azimuthal density.In this regard,this paper proposes an algorithm to calculate the cement azimuthal density in horizontal wells using a multi-detector gamma-ray detection system.The spatial dynamic response functions are simulated to obtain the influence of cement density on gamma-ray counts by the perturbation theory,and the contribution of cement density in six sectors to the gamma-ray recorded by different detectors is obtained by integrating the spatial dynamic response functions.Combined with the relationship between gamma-ray counts and cement density,a multi-parameter calculation equation system is established,and the regularized Newton iteration method is employed to invert casing eccentricity and cement azimuthal density.This approach ensures the stability of the inversion process while simultaneously achieving an accuracy of 0.05 g/cm^(3) for the cement azimuthal density.This accuracy level is ten times higher compared to density accuracy calculated using calibration equations.Overall,this algorithm enhances the accuracy of cement azimuthal density evaluation,provides valuable technical support for the monitoring of cement azimuthal density in the oil and gas industry.

Corrigendum to“Atomic-scale electromagnetic theory bridging optics in microscopic world and macroscopic world”

The signs of the electric field markers in Figs.2 and 4 of the paper[Chin.Phys.B 32104211(2023)]have been corrected.These modifications do not affect the results derived in the paper.

Retrospective and prospective review of the generalized nonlinear strength theory for geomaterials

Strength theory is the basic theory for calculating and designing the strength of engineering materials in civil,hydraulic,mechanical,aerospace,military,and other engineering disciplines.Therefore,the comprehensive study of the generalized nonlinear strength theory(GNST)of geomaterials has significance for the construction of engineering rock strength.This paper reviews the GNST of geomaterials to demonstrate the research status of nonlinear strength characteristics of geomaterials under complex stress paths.First,it systematically summarizes the research progress of GNST(classical and empirical criteria).Then,the latest research the authors conducted over the past five years on the GNST is introduced,and a generalized three-dimensional(3D)nonlinear Hoek‒Brown(HB)criterion(NGHB criterion)is proposed for practical applications.This criterion can be degenerated into the existing three modified HB criteria and has a better prediction performance.The strength prediction errors for six rocks and two in-situ rock masses are 2.0724%-3.5091%and 1.0144%-3.2321%,respectively.Finally,the development and outlook of the GNST are expounded,and a new topic about the building strength index of rock mass and determining the strength of in-situ engineering rock mass is proposed.The summarization of the GNST provides theoretical traceability and optimization for constructing in-situ engineering rock mass strength.

Sensitivity impacts owing to the variations in the type of zero-range pairing forces on the fission properties using the density functional theory

Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations in the least-energy fission path,fission barrier,pairing energy,total kinetic energy,scission line,and mass distribution of the fission fragments based on the different forms of the pairing forces were analyzed and discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based on the investigation of the neutron-induced fission of^(239)Pu,among the volume,mixed,and surface pairing forces,the mixed pairing force presented a good reproduction of the experimental data.

Why the abnormal phenomena of D-band center theory exist?A new BASED theory for surface catalysis and chemistry

Since the D-band center theory was proposed,it has been widely used in the fields of surface chemistry by almost all researchers,due to its easy understanding,convenient operation and relative accuracy.However,with the continuous development of material systems and modification strategies,researchers have gradually found that D-band center theory is usually effective for large metal particle systems,but for small metal particle systems or semiconductors,such as single atom systems,the opposite conclusion to the D-band center theory is often obtained.To solve the issue above,here we propose a bonding and anti-bonding orbitals stable electron intensity difference(BASED)theory for surface chemistry.The newly-proposed BASED theory can not only successfully explain the abnormal phenomena of D-band center theory,but also exhibits a higher accuracy for prediction of adsorption energy and bond length of intermediates on active sites.Importantly,a new phenomenon of the spin transition state in the adsorption process is observed based on the BASED theory,where the active center atom usually yields an unstable high spin transition state to enhance its adsorption capability in the adsorption process of intermediates when their distance is about 2.5Å.In short,the BASED theory can be considered as a general principle to understand catalytic mechanism of intermediates on surfaces.

A new method for evaluating the firing precision of multiple launch rocket system based on Bayesian theory

How to effectively evaluate the firing precision of weapon equipment at low cost is one of the core contents of improving the test level of weapon system.A new method to evaluate the firing precision of the MLRS considering the credibility of simulation system based on Bayesian theory is proposed in this paper.First of all,a comprehensive index system for the credibility of the simulation system of the firing precision of the MLRS is constructed combined with the group analytic hierarchy process.A modified method for determining the comprehensive weight of the index is established to improve the rationality of the index weight coefficients.The Bayesian posterior estimation formula of firing precision considering prior information is derived in the form of mixed prior distribution,and the rationality of prior information used in estimation model is discussed quantitatively.With the simulation tests,the different evaluation methods are compared to validate the effectiveness of the proposed method.Finally,the experimental results show that the effectiveness of estimation method for firing precision is improved by more than 25%.

The First Five Years of a Phase Theory for Complex Systems and Networks

In this paper,we review the development of a phase theory for systems and networks in its first five years,represented by a trilogy:Matrix phases and their properties;The MIMO LTI system phase response,its physical interpretations,the small phase theorem,and the sectored real lemma;The synchronization of a multi-agent network using phase alignment.Towards the end,we also summarize a list of ongoing research on the phase theory and speculate what will happen in the next five years.

Numerical Simulation of the Settling Flux of Biodeposition in a Bay with Cage Culture Through Similarity Theory and a Simplified Pollution Source

The settling flux of biodeposition affects the environmental quality of cage culture areas and determines their environmental carrying capacity.Simple and effective simulation of the settling flux of biodeposition is extremely important for determining the spatial distribution of biodeposition.Theoretically,biodeposition in cage culture areas without specific emission rules can be simplified as point source pollution.Fluent is a fluid simulation software that can simulate the dispersion of particulate matter simply and efficiently.Based on the simplification of pollution sources and bays,the settling flux of biodeposition can be easily and effectively simulated by Fluent fluid software.In the present work,the feasibility of this method was evaluated by simulation of the settling flux of biodeposition in Maniao Bay,Hainan Province,China,and 20 sampling sites were selected for determining the settling fluxes.At sampling sites P1,P2,P3,P4,P5,Z1,Z2,Z3,Z4,A1,A2,A3,A4,B1,B2,C1,C2,C3 and C4,the measured settling fluxes of biodeposition were 26.02,15.78,10.77,58.16,6.57,72.17,12.37,12.11,106.64,150.96,22.59,11.41,18.03,7.90,19.23,7.06,11.84,5.19 and 2.57 g d^(−1)m^(−2),respectively.The simulated settling fluxes of biodeposition at the corresponding sites were 16.03,23.98,8.87,46.90,4.52,104.77,16.03,8.35,180.83,213.06,39.10,17.47,20.98,9.78,23.25,7.84,15.90,6.06 and 1.65 g d^(−1)m^(−2),respectively.There was a positive correlation between the simulated settling fluxes and measured ones(R=0.94,P=2.22×10^(−9)<0.05),which implies that the spatial differentiation of biodeposition flux was well simulated.Moreover,the posterior difference ratio of the simulation was 0.38,and the small error probability was 0.94,which means that the simulated results reached an acceptable level from the perspective of relative error.Thus,if nonpoint source pollution is simplified to point source pollution and open waters are simplified based on similarity theory,the setting flux of biodeposition in the open waters can be simply and effectively simulated by the fluid simulation software Fluent.

New Rural Community Construction or Retention Development:A Comparative Analysis of Rural Settlement Transition Mechanism in Plain Agriculture Area of China Based on Actor Network Theory

It is an important way to realize rural revitalization and sustainable development to guide rural settlement transition(RST)in an appropriate way.This paper uses actor network theory(ANT)to construct a theoretical framework for the study of RST.Taking two typical villages with different transition paths in rural areas of North China Plain as examples,this paper reveals the mechanism of RST and makes a comparative analysis.The results show that:1)after identifying problems and obligatory passage point,key actors recruit heterogeneous actors into the actor network by entrusting them with common interests,and realize RST under the system operation.2)Rural settlements under different transition paths have similarities in the problems to be solved,collective actions and policy factors,but there are differences in the transition process,mechanism and effect.The actor network and mechanism of RST through the path of new rural community construction are more complex and the transition effect is more thorough.In contrast,the degree of RST of retention development path is limited if there is no resource and location advantage.3)Based on the applicable conditions of different paths,this paper designs a logical framework of‘Situation-Structure-Behavior-Result’to scientifically guide the identification of RST paths under the background of rural revitalization.

Inter-stage performance and energy characteristics analysis of electric submersible pump based on entropy production theory

The electric submersible pump(ESP) is a crucial apparatus utilized for lifting in the oil extraction process.Its lifting capacity is enhanced by the multi-stage tandem structure, but variations in energy characteristics and internal flow across stages are also introduced. In this study, the inter-stage variability of energy characteristics in ESP hydraulic systems is investigated through entropy production(EP) analysis,which incorporates numerical simulations and experimental validation. The EP theory facilitates the quantification of energy loss in each computational subdomain at all ESP stages, establishing a correlation between microscopic flow structure and energy dissipation within the system. Furthermore, the underlying causes of inter-stage variability in ESP hydraulic systems are examined, and the advantages and disadvantages of applying the EP theory in this context are evaluated. Consistent energy characteristics within the ESP, aligned with the distribution of internal flow structure, are provided by the EP theory, as demonstrated by our results. The EP theory also enables the quantitative analysis of internal flow losses and complements existing performance analysis methods to map the internal flow structure to hydraulic losses. Nonetheless, an inconsistency between the energy characterization based on EP theory and the traditional efficiency index when reflecting inter-stage differences is identified. This inconsistency arises from the exclusive focus of the EP theory on flow losses within the flow field, disregarding the quantification of external energy input to the flow field. This study provides a reference for the optimization of EP theory in rotating machinery while deeply investigating the energy dissipation characteristics of multistage hydraulic system, which has certain theoretical and practical significance.