ADVANCED THEORY AND SIMULATIONS 是一本跨学科的国际英文期刊，发表高质量的科学成果，重点关注理论方法、建模和模拟方法在所有自然科学和医学领域的开发和应用，包括：材料、化学、浓缩物质物理工程、能源生命科学、生物学、医学大气/环境科学、气候科学行星科学、天文学、宇宙学方法开发、数值方法、统计学

Advanced Theory and Simulations is an interdisciplinary international journal that publishes high-quality scientific research. The journal focuses on the development and application of theoretical methods, modeling, and simulation techniques across all fields of natural sciences and medicine. Areas of interest include materials science, chemistry, condensed matter physics, engineering, energy, life sciences, biology, medicine, atmospheric and environmental sciences, climate science, planetary science, astronomy, cosmology, as well as method development, numerical methods, and statistics.

《Advanced Theory and Simulations》是一本跨学科的国际英文期刊，致力于发表高质量的科学研究成果。期刊重点关注理论方法、建模和模拟技术在自然科学和医学各领域的开发与应用，涵盖的领域包括材料科学、化学、凝聚态物理、工程、能源、生命科学、生物学、医学、大气与环境科学、气候科学、行星科学、天文学、宇宙学等。此外，期刊还关注方法开发、数值方法和统计学等相关研究。

Advanced Theory and Simulations

Abstract 2D MBene has similar properties to MXene, and it has received widespread attention as an efficient ammonia synthesis catalyst. Herein, the catalytic effect of 2D Mo 2 B 2 applied to the electrochemical nitrogen reduction reaction (NRR) by the first principles calculation is studied. It is found that 2D Mo 2 B 2 can form different adsorption structures which have different electronic properties, and active N 2 molecules effectively. These different structures have different catalytic mechanism on the NRR process. In addition, the possibility of NRR reactions on these structures is explored and it is found that when N 2 adsorbed obliquely on 2D Mo 2 B 2 , it has the lowest overpotential (0.34 V). This work provides important reference for exploring more excellent NRR catalysis in experiments and expands the application of transition metal borides in catalysis.

Jia Wang

Chaozheng He

Jinrong Huo

Ling Fu

Chenxu Zhao

A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2

Abstract The selective hydrogenation of crotonaldehyde has gained considerable attention owing to its industrial applications for producing fine chemicals. Understanding the hydrogenation mechanism from density functional theory (DFT) calculations can provide insights for designing catalysts with high selectivities toward the target products. Among contemporary theoretical investigations of the hydrogenation, the calculated selectivities are not in agreement with the experimental results. Herein, a SiO 2 ‐supported Pt nanocluster is developed, and it is used to investigate the selective hydrogenation of crotonaldehyde. The nanocluster model is used to obtain free energy barriers from DFT calculations, and these are used to build a microkinetic model. The theoretical selectivity values for the products are in agreement with the experimental results. According to the density of state analysis, this is directly attributed to the more accurate d‐band width from the Pt cluster. The contribution of each step to the final product is identified and can be used to intensify the process of generating the target product.

Yang Song

Chaoquan Hu

Chang Li

Meng Ma

Advcd Theory and Sims

Selective Hydrogenation of Crotonaldehyde on SiO2‐Supported Pt Clusters: A DFT Study

二氧化硅负载铂团簇上巴豆醛选择性加氢的DFT研究

Abstract Here, a resolution enhancement method is developed for post‐processing images from atomic force microscopy (AFM). This method is based on deep learning neural networks in the AFM topography measurements. In this study, a very deep convolution neural network is developed to derive a high‐resolution topography image from a low‐resolution topography image. The AFM measured images from various materials are tested in this study. The derived high‐resolution AFM images are comparable with the experimental measured high‐resolution images measured at the same locations. The results suggest that this method can be developed as a general post‐processing method for AFM image analysis.

Yue Liu

Qiaomei Sun

Wanheng Lu

Hongli Wang

Yao Sun

Zhongting Wang

Xin Lu

Kaiyang Zeng

General Resolution Enhancement Method in Atomic Force Microscopy Using Deep Learning

深度学习在原子力显微镜中的通用分辨率增强方法

Abstract This paper presents a comprehensive review of the literature and trends on the design of periodic microstructural composite materials including photonic crystals (PtCs), phononic crystals (PnCs), and metamaterials (MMs) by topology optimization. The properties of these materials rely highly on the constitutive materials and their spatial distributions and the resulting materials may exhibit various special properties, for example, photonic/phononic band gaps, negative permittivity/permeability, negative effective modulus, and negative refraction. Therefore, PtCs, PnCs, and MMs can be viewed as structural materials with periodic unit cells, the design of which is a typical topology optimization problem for desired properties or functionalities. In recent years, a great amount of research has implemented topology optimization for designing these structural materials as well as the associated functional devices. This review summarizes the most recent development in topology optimization of PtCs, PnCs, and MMs and the possible directions for future research are recommended.

Weibai Li

Fei Meng

Yafeng Chen

Yang fan Li

Xiaodong Huang

Adv. Theory Simul.

Topology Optimization of Photonic and Phononic Crystals and Metamaterials: A Review

光子晶体与声子晶体及超材料的拓扑优化：综述

Abstract Electromagnetic metasurfaces are artificial 2D structures with sub‐wavelength size and have achieved a variety of functions. Coding metasurfaces or programmable metasurfaces are special phase‐manipulation type metasurfaces, which can be used for dynamic electromagnetic modulation and information processing in microwave band. However, programmable or tunable coding metasurfaces in terahertz band are still rare. All‐optical switchable coding metasurfaces based on vanadium dioxide (VO 2 ) hybrid resonators are proposed for dynamic modulation of terahertz waves. The C‐shaped metal–VO 2 hybrid resonators are switched from anisotropic structures to quasi‐isotropic ones due to insulator–metal transition of VO 2 , resulting in great attenuation of conversion efficiency for linearly polarized waves and Pancharatnam–Berry phase for circularly polarized waves. Based on this principle, several coding metasurfaces are shown for efficient and simultaneous switching of wavefront and polarization state of terahertz beams, including linearly and circularly polarized waves. It is worth mentioning that a new method for switchable shared‐aperture metasurfaces is also proposed, in which only a part of the unit cells are integrated with VO 2 and tunable. This new scheme promotes the applications of terahertz coding metasurfaces such as high‐speed terahertz communication.

Jie Li

Yue Yang

Jining Li

Yating Zhang

Zhang Zhang

Hongliang Zhao

Fuyu Li

Tingting Tang

Haitao Dai

Jianquan Yao

All‐Optical Switchable Vanadium Dioxide Integrated Coding Metasurfaces for Wavefront and Polarization Manipulation of Terahertz Beams

全光可切换二氧化钒集成编码超表面用于太赫兹波前和偏振操控

Abstract Designing 2D materials for multifunctional applications becomes increasingly important because of the development of diminutive devices. In this work, doping with non‐transition metals (M@ systems; M = Na, Mg, Al, and Si) and nonmetals (X@ systems; X = B, C, N, and F) is proposed to modify the electronic and magnetic properties of monolayer. Pristine monolayer is a 2D insulator with a large bandgap of 4.40(6.08) eV obtained from standard(hybrid)‐based calculations. The monolayer is magnetized with total magnetic moments of 3.00, 2.00, and 1.00 upon doping with Na, Mg, and Al metals, respectively. In these cases, magnetic properties are produced mainly by O atoms around doping sites. Meanwhile, Si doping induces no magnetism in monolayer, preserving its nonmagnetic nature. However, the bandgap suffers from a large reduction of the order of 22.27%. The monolayer magnetization is also achieved by doping with B, C, N, and F atoms, where total magnetic moments of 3.00, 2.00, 1.00, and 0.97 are obtained, respectively. For ‐type doping cases, nonmetal impurities produce mainly magnetic properties, meanwhile, Zr atoms generate mainly the magnetism of F‐doped monolayer. Interestingly, feature‐rich half‐metallic nature (in Na@, Mg@, C@, and F@ systems) and magnetic semiconductor nature (in Al@, B@, and N@ systems) are also obtained. By analyzing Bader charge, the roles of charge loser and charge gainer are confirmed for non‐transition metal and nonmetal impurities, respectively. The results may introduce new 2D materials suitable for spintronic applications.

Huynh Thi Phuong Thuy

Vo Van On

J. Guerrero‐Sanchez

D. M. Hoat

Modifying the Electronic and Magnetic Properties of ZrO2${\rm ZrO}_{2}$ Monolayer Through Sp Doping: A First‐Principles Study

通过Sp掺杂调控ZrO2单层的电子和磁性性质：一项第一性原理研究

Abstract This study investigates the impact of spatial confinement and the Hellmann potential on the Shannon entropy of a hydrogenic atom. A hydrogenic atom screened by the Hellmann potential and confined within an impenetrable spherical potential is analyzed. The Schrödinger equation is solved numerically using the finite difference method to determine energy eigenvalues and wavefunctions. These wavefunctions are examined in both position and momentum spaces to calculate the Shannon entropy in position space , the Shannon entropy in momentum space , and the total Shannon entropy . How the confinement radius and the screening parameter affect these entropies is investigated, and the results are compared to those of unconstrained systems. The findings are contrasted with previously reported results and discussed in relation to the Beckner–Bialynicki–Birula–Mycielski (BBM) inequality, offering insights into the behavior of quantum states under confinement. Significant variations in Shannon entropy and energy levels are observed with changes in confinement and screening parameters, providing a deeper understanding of quantum mechanics in confined systems. The study reveals a critical screening parameter at which the behavior of entropy transitions, shedding light on the interplay between spatial confinement, screening effects, and quantum uncertainties.

Kirtee Kumar

Vinod Prasad

Analysis of Shannon Entropy and Quantum States of a Confined Hydrogen Atom Screened by the Hellmann Potential

受Hellmann势屏蔽的受限氢原子Shannon熵与量子态分析

Abstract MoS 2 /WS 2 in‐plane heterojunction is constructed using density functional theory (DFT), and its adsorption properties for different gas molecules (CO, CO 2 , NO 2 , H 2 S, SO 2 , and SO 3 ) are analyzed. Results indicate that the heterojunction exhibits excellent selection toward S‐series gas molecules (H 2 S, SO 2 , and SO 3 ), particularly SO 3 . The adsorption energy is determined to be −3.67 eV. Then, the adsorption properties of the heterojunction are further improved by noble metal (Ag, Au, and Pt) modification. Noble metal atoms alter the surface potential energy of the heterojunction, resulting in stronger adsorption activity. For instance, the binding energies of noble metals in the Ag‐MoS 2 /WS 2 , Au‐MoS 2 /WS 2 , and Pt‐MoS 2 /WS 2 systems are −1.03, −1.04, and −2.76 eV, respectively. Additionally, there has been a significant alteration in their bandgaps. Notably, the bandgap of Pt‐MoS 2 /WS 2 has decreased to 1.42 eV (24.16%), which is the most pronounced change. Then, the charge density difference and density of states of noble metal‐modified MoS 2 /WS 2 heterojunction adsorbed SO 3 are analyzed. The results demonstrate that the adsorption capacity of a noble metal‐modified system for SO 3 is enhanced. Finally, raising the temperature can accelerate gas molecule desorption from the system. Combining all calculation results, Ag‐MoS 2 /WS 2 in‐plane heterojunction can be used as a candidate gas‐sensitive material for detecting SO 3 at room temperature (300 K). The Pt‐MoS 2 /WS 2 in‐plane heterojunction is demonstrated to possess effective adsorbent properties for trapping SO 3 gas molecules at room temperature. This provides a new idea and theoretical basis for gas sensor development.

Kewei Gao

Haixia Chen

Jijun Ding

Mingya Yang

Haiwei Fu

Jianhong Peng

Enhanced Adsorption Properties of Noble Metal Modified MoS2/WS2 Heterojunctions

贵金属修饰的MoS2/WS2异质结增强吸附性能

Abstract A two‐stage inverse model for the design of gate‐all‐around nanowire metal oxide semiconductor field effect transistors (MOSFETs) is proposed in this article. The proposed model first validates the selection of output characteristics using a normalizing flow based generative model, and then predicts the device parameters corresponding to the valid output characteristics using a cascade of inverse and forward artificial neural networks (ANNs). This accurately captures any out‐of‐distribution datapoint in the output characteristics distribution and computes the device parameters through the inverse ANN, avoiding any conflicts created by non‐unique mappings. The two‐stage model instantly predicts possible device designs for a target output characteristic set without going for multiple iterations to arrive at a device‐design, highlighting the accuracy and robustness of the model.

Aasim Ashai

Oves Badami

Biplab Sarkar

A Normalizing Flow Based Validity‐Preserving Inverse‐Design Model for Nanoscale MOSFETs

基于归一化流的有效性保持逆向设计模型用于纳米尺度MOSFET

Abstract The manuscript investigates the numerical approximation of the fractional mathematical model of the financial crime population dynamics by the Gegenbauer wavelet collocation method. The study aims to enhance the accuracy and efficiency of solving the underlying differential equations that describe these phenomena by utilizing the proposed technique. The financial crime model is a nonlinear coupled system of ordinary differential equations. Using the Gegenbauer wavelets, the novel operational matrices of integration are created. A nonlinear system of ordinary differential equations are transformed into a system of algebraic equations using the characteristics of the Gegenbauer wavelet expansions and the operational matrix of integration, which speeds up processing. Then, this system of algebraic equations is solved using the Newton‐iterative technique to find the unknown Gegenbauer coefficients that help to obtain the approximate solution for the system. A numerical illustration is presented to show the efficacy and precision of the approach. The numerical results obtained from the projected approach are compared with the existing methods, such as NDSolve and Runge Kutta methods. These results show that the projected scheme is simple, reliable, and resilient. The findings suggest that this approach can be a powerful tool for researchers and practitioners in the financial sector, aiding in developing crime prevention and intervention strategies. The study concludes with suggestions for future research directions.

Manohara G

Kumbinarasaiah S

A Study of Fractional Order Financial Crime Model Using the Gegenbauer Wavelet Collocation Method

使用Gegenbauer小波配置方法的分数阶金融犯罪模型研究

Abbreviation	Adv. Theory Simul.
Journal Impact	2.75
Quartiles(Global)	MULTIDISCIPLINARY SCIENCES(Q1)

ISSN	2513-0390
h-index	39

Publication Information	Publisher: Wiley-VCH Verlag，Publishing cycle: ，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 2018，Proportion of original research papers: 99.08%，Self Citation Rate:3.40%， Gold OA Rate: 16.91%

Advanced Theory and Simulations

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A Theoretical Evaluation of Possible N₂ Reduction Mechanism on Mo₂B₂

Selective Hydrogenation of Crotonaldehyde on SiO₂‐Supported Pt Clusters: A DFT Study