Organic solvents offer a promising avenue for enhancing metal-ion battery performance, for instance, in suppressing dendritic formation. To expedite the discovery of optimal electrolyte formulations, this study integrates density functional theory calculations with machine learning to accurately predict binding energies between metal ions and organic solvents. Leveraging a vast dataset of over 300 organic molecules, an extra trees regressor model is developed and demonstrated to exhibit exceptional predictive capabilities. The model's performance is underscored by its high <span data-altimg="/cms/asset/8052b7fa-7480-4fd8-8049-3a5c19f31eed/adts202401048-math-0001.png"></span><mjx-container ctxtmenu_counter="4" ctxtmenu_oldtabindex="1" jax="CHTML" role="application" sre-explorer- style="font-size: 103%; position: relative;" tabindex="0"><mjx-math aria-hidden="true" location="graphic/adts202401048-math-0001.png"><mjx-semantics><mjx-msup data-semantic-children="0,1" data-semantic- data-semantic-role="latinletter" data-semantic-speech="normal upper R squared" data-semantic-type="superscript"><mjx-mi data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic- data-semantic-parent="2" data-semantic-role="latinletter" data-semantic-type="identifier"><mjx-c></mjx-c></mjx-mi><mjx-script style="vertical-align: 0.363em;"><mjx-mn data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic- data-semantic-parent="2" data-semantic-role="integer" data-semantic-type="number" size="s"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msup></mjx-semantics></mjx-math><mjx-assistive-mml display="inline" unselectable="on"><math altimg="urn:x-wiley:25130390:media:adts202401048:adts202401048-math-0001" display="inline" location="graphic/adts202401048-math-0001.png" xmlns="http://www.w3.org/1998/Math/MathML"><semantics><msup data-semantic-="" data-semantic-children="0,1" data-semantic-role="latinletter" data-semantic-speech="normal upper R squared" data-semantic-type="superscript"><mi data-semantic-="" data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic-parent="2" data-semantic-role="latinletter" data-semantic-type="identifier" mathvariant="normal">R</mi><mn data-semantic-="" data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic-parent="2" data-semantic-role="integer" data-semantic-type="number">2</mn></msup>${rm R}^2$</annotation></semantics></math></mjx-assistive-mml></mjx-container> values on both validation and test sets. Key descriptors contributing to the model's accuracy include the number of valence electrons in the metal ion, the atomic number of the metal ion, and features associated with the van der Waals surface. By applying the trained model to a dataset of up to 20 000 unseen organic molecules, potential high-performance electrolyte additives are identified. Notably, <span data-altimg="/cms/asset/37ae52ad-20b3-45d4-9331-e98e1e71d5b3/adts2024010
{"title":"Machine-Learned Modeling for Accelerating Organic Solvent Design in Metal-Ion Batteries","authors":"Wiwittawin Sukmas, Jiaqian Qin, Rungroj Chanajaree","doi":"10.1002/adts.202401048","DOIUrl":"https://doi.org/10.1002/adts.202401048","url":null,"abstract":"Organic solvents offer a promising avenue for enhancing metal-ion battery performance, for instance, in suppressing dendritic formation. To expedite the discovery of optimal electrolyte formulations, this study integrates density functional theory calculations with machine learning to accurately predict binding energies between metal ions and organic solvents. Leveraging a vast dataset of over 300 organic molecules, an extra trees regressor model is developed and demonstrated to exhibit exceptional predictive capabilities. The model's performance is underscored by its high <span data-altimg=\"/cms/asset/8052b7fa-7480-4fd8-8049-3a5c19f31eed/adts202401048-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"4\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401048-math-0001.png\"><mjx-semantics><mjx-msup data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: 0.363em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msup></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202401048:adts202401048-math-0001\" display=\"inline\" location=\"graphic/adts202401048-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><msup data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\" mathvariant=\"normal\">R</mi><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">2</mn></msup>${rm R}^2$</annotation></semantics></math></mjx-assistive-mml></mjx-container> values on both validation and test sets. Key descriptors contributing to the model's accuracy include the number of valence electrons in the metal ion, the atomic number of the metal ion, and features associated with the van der Waals surface. By applying the trained model to a dataset of up to 20 000 unseen organic molecules, potential high-performance electrolyte additives are identified. Notably, <span data-altimg=\"/cms/asset/37ae52ad-20b3-45d4-9331-e98e1e71d5b3/adts2024010","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142670411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Photonic crystals (PtCs) can confine and guide electromagnetic waves within specific frequency ranges, forming the foundation for promising optical applications. To numerically design PtCs with broad bandgaps, materials with high dielectric constants are favored. However, fabricating these high dielectric constant materials into microstructures is extremely challenging and it suffers from limitation of low fabricating resolution. To address this problem, this paper proposes hybrid microstructures composed of an easy-to-fabricate core and a high dielectric constant coating layer, which leverages the strength of both materials. This paper establishes a topology optimization algorithm to generate these PtCs with maximized bandgaps. Numerical examples demonstrate the effectiveness of the proposed method in generating optimized unit cells for both transverse magnetic (TM) and transverse electric (TE) modes. The hybrid PtCs offer unprecedented opportunities for the fabrication of optical devices, encouraging further research on multimaterial optical systems and advanced optimization methods to explore photonic bandgap materials beyond those offered by the current photonic technology.
{"title":"Topology Optimization Enabled High Performance and Easy-to-Fabricate Hybrid Photonic Crystals","authors":"Tianyu Zhang, Weibai Li, Baohua Jia, Xiaodong Huang","doi":"10.1002/adts.202400893","DOIUrl":"https://doi.org/10.1002/adts.202400893","url":null,"abstract":"Photonic crystals (PtCs) can confine and guide electromagnetic waves within specific frequency ranges, forming the foundation for promising optical applications. To numerically design PtCs with broad bandgaps, materials with high dielectric constants are favored. However, fabricating these high dielectric constant materials into microstructures is extremely challenging and it suffers from limitation of low fabricating resolution. To address this problem, this paper proposes hybrid microstructures composed of an easy-to-fabricate core and a high dielectric constant coating layer, which leverages the strength of both materials. This paper establishes a topology optimization algorithm to generate these PtCs with maximized bandgaps. Numerical examples demonstrate the effectiveness of the proposed method in generating optimized unit cells for both transverse magnetic (TM) and transverse electric (TE) modes. The hybrid PtCs offer unprecedented opportunities for the fabrication of optical devices, encouraging further research on multimaterial optical systems and advanced optimization methods to explore photonic bandgap materials beyond those offered by the current photonic technology.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142645878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The density functional theory (DFT) is employed to study the modulation of electronic and magnetic properties of <span data-altimg="/cms/asset/58fb9189-d713-4d2d-be99-33ad60c5da8e/adts202400900-math-0003.png"></span><mjx-container ctxtmenu_counter="9" ctxtmenu_oldtabindex="1" jax="CHTML" role="application" sre-explorer- style="font-size: 103%; position: relative;" tabindex="0"><mjx-math aria-hidden="true" location="graphic/adts202400900-math-0003.png"><mjx-semantics><mjx-msub data-semantic-children="0,1" data-semantic- data-semantic-role="unknown" data-semantic-speech="upper S i upper S 2" data-semantic-type="subscript"><mjx-mi data-semantic-font="normal" data-semantic- data-semantic-parent="2" data-semantic-role="unknown" data-semantic-type="identifier"><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi><mjx-script style="vertical-align: -0.15em;"><mjx-mn data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic- data-semantic-parent="2" data-semantic-role="integer" data-semantic-type="number" size="s"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mjx-semantics></mjx-math><mjx-assistive-mml display="inline" unselectable="on"><math altimg="urn:x-wiley:25130390:media:adts202400900:adts202400900-math-0003" display="inline" location="graphic/adts202400900-math-0003.png" xmlns="http://www.w3.org/1998/Math/MathML"><semantics><msub data-semantic-="" data-semantic-children="0,1" data-semantic-role="unknown" data-semantic-speech="upper S i upper S 2" data-semantic-type="subscript"><mi data-semantic-="" data-semantic-font="normal" data-semantic-parent="2" data-semantic-role="unknown" data-semantic-type="identifier">SiS</mi><mn data-semantic-="" data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic-parent="2" data-semantic-role="integer" data-semantic-type="number">2</mn></msub>${rm SiS}_{2}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> monolayer through doping with pnictogen (P and As) atoms. <span data-altimg="/cms/asset/2456b317-1617-4eaa-8fb2-e25536afcb33/adts202400900-math-0004.png"></span><mjx-container ctxtmenu_counter="10" ctxtmenu_oldtabindex="1" jax="CHTML" role="application" sre-explorer- style="font-size: 103%; position: relative;" tabindex="0"><mjx-math aria-hidden="true" location="graphic/adts202400900-math-0004.png"><mjx-semantics><mjx-msub data-semantic-children="0,1" data-semantic- data-semantic-role="unknown" data-semantic-speech="upper S i upper S 2" data-semantic-type="subscript"><mjx-mi data-semantic-font="normal" data-semantic- data-semantic-parent="2" data-semantic-role="unknown" data-semantic-type="identifier"><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi><mjx-script style="vertical-align: -0.15em;"><mjx-mn data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic- data-semantic-parent="2" data-semantic-role="integer" data-semantic-type="number" size="s"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mj
本文采用密度泛函理论（DFT）研究了通过掺杂对锑原子（P 原子和 As 原子）来调节单层 SiS2${rm SiS}_{2}$ 的电子和磁性能。SiS2${/rm SiS}_{2}$单层本质上是无磁性的，具有标准（混合）官能团提供的1.39(2.26) eV间接带隙的半导体性质。这种二维材料在单 Si 空位、单 S 空位和成对 Si─S 空位的作用下被金属化。在后一种情况下，主要由空位周围的 S 原子产生明显的磁性，总磁矩为 1.55 μB$mu _{B}$。在硅亚晶格上掺入 P 原子和 As 原子时，单层金属化也会发生，并保持非磁性。同时，P 原子和 As 原子的取代导致了磁性的出现，总磁矩分别为 0.93 和 0.99 μB$mu _{B}$。在这里，磁性主要是由 pnictogen 杂质的最外层 p$p$ 轨道产生的。有趣的是，研究结果证实了半金属性的出现，这为新型高自旋极化二维材料提供了证据。此外，还考虑了以不同的掺杂配置掺入成对的 P/P、As/As 和 P/As 原子。研究发现，掺入成对的P/P、As/As和P/As原子后，非磁性半导体性质得以保留，但却诱发了间接到直接间隙的转变。此外，能隙在 51.80% 到 77.70% 之间出现了大幅缩小。这项工作的发现可能表明，通过在 SiS2${rm SiS}_{2}$ 单层中掺杂对锑原子，有望形成光电和自旋电子二维材料。
{"title":"Pnictogen Atom Substitution to Modify the Electronic and Magnetic Properties of SiS2 Monolayer: A DFT Study","authors":"Nguyen Thi Han, J. Guerrero-Sanchez, D. M. Hoat","doi":"10.1002/adts.202400900","DOIUrl":"https://doi.org/10.1002/adts.202400900","url":null,"abstract":"The density functional theory (DFT) is employed to study the modulation of electronic and magnetic properties of <span data-altimg=\"/cms/asset/58fb9189-d713-4d2d-be99-33ad60c5da8e/adts202400900-math-0003.png\"></span><mjx-container ctxtmenu_counter=\"9\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202400900-math-0003.png\"><mjx-semantics><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper S i upper S 2\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202400900:adts202400900-math-0003\" display=\"inline\" location=\"graphic/adts202400900-math-0003.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"unknown\" data-semantic-speech=\"upper S i upper S 2\" data-semantic-type=\"subscript\"><mi data-semantic-=\"\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\">SiS</mi><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">2</mn></msub>${rm SiS}_{2}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> monolayer through doping with pnictogen (P and As) atoms. <span data-altimg=\"/cms/asset/2456b317-1617-4eaa-8fb2-e25536afcb33/adts202400900-math-0004.png\"></span><mjx-container ctxtmenu_counter=\"10\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202400900-math-0004.png\"><mjx-semantics><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper S i upper S 2\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mj","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142637517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Masthead (Adv. Theory Simul. 11/2024)","authors":"","doi":"10.1002/adts.202470028","DOIUrl":"10.1002/adts.202470028","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 11","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470028","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142599921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Molecular dynamics-based conformational search method allows the simulation of collision cross section distribution for structural analysis of organic molecules using ion mobility-mass spectrometry. The cover picture illustrates the simulation and classification of polyketone sodium adduct conformers. For further information, see article number 2400691 by Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma, and co-workers.
{"title":"Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)","authors":"Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma","doi":"10.1002/adts.202470025","DOIUrl":"10.1002/adts.202470025","url":null,"abstract":"<p>Molecular dynamics-based conformational search method allows the simulation of collision cross section distribution for structural analysis of organic molecules using ion mobility-mass spectrometry. The cover picture illustrates the simulation and classification of polyketone sodium adduct conformers. For further information, see article number 2400691 by Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma, and co-workers.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 11","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470025","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142600905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This cover image illustrates the contrast between the traditional Cartesian coordinate system (depicted in green) and the homogeneous coordinate system (shown in purple), with an additional dimension extending from the Cartesian grid. The homogeneous model for 3D space not only linearizes isometries, as demonstrated by the 4 × 4 matrix in red using internal coordinates, but it also provides a more elegant and compact representation for calculating interatomic distances, highlighted in red on the left. For further details, see article number 2400271 by Jesus Camargo and Carlile Lavor.
{"title":"A New Perspective on the Homogeneous Coordinate System for Calculating Interatomic Distances and Their Derivatives in Terms of Internal Coordinates (Adv. Theory Simul. 11/2024)","authors":"Jesus Camargo, Carlile Lavor","doi":"10.1002/adts.202470027","DOIUrl":"10.1002/adts.202470027","url":null,"abstract":"<p>This cover image illustrates the contrast between the traditional Cartesian coordinate system (depicted in green) and the homogeneous coordinate system (shown in purple), with an additional dimension extending from the Cartesian grid. The homogeneous model for 3D space not only linearizes isometries, as demonstrated by the 4\t× 4 matrix in red using internal coordinates, but it also provides a more elegant and compact representation for calculating interatomic distances, highlighted in red on the left. For further details, see article number 2400271 by Jesus Camargo and Carlile Lavor.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 11","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470027","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142599925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tanbin Chowdhury, Borak Ur Rahman Rano, Ishtiaque M. Syed, Saleh Hasan Naqib
In article number 2400528, Borak Ur Rahman Rano, Saleh Hasan Naqib, and co-workers explore various bulk properties of a novel Charge Density Wave (CDW) compound using density functional theory. The cover image shows the diamond-shaped Fermi surfaces of NdTe3, indicating the CDW phase. The crystal structure is also illustrated. Formulae for an optical function and crystal stability are presented. At the bottom, the Fermi surfaces from a different angle are shown consecutively.
在编号为 2400528 的文章中，Borak Ur Rahman Rano、Saleh Hasan Naqib 及其合作者利用密度泛函理论探索了新型电荷密度波（CDW）化合物的各种体态特性。封面图片显示了 NdTe3 的菱形费米面，表明了 CDW 相。图中还显示了晶体结构。图中给出了光学函数和晶体稳定性的计算公式。底部连续显示了不同角度的费米面。
{"title":"A Detailed First-Principles Study of the Structural, Elastic, Thermomechanical, and Optoelectronic Properties of Binary Rare-Earth Tritelluride NdTe3 (Adv. Theory Simul. 11/2024)","authors":"Tanbin Chowdhury, Borak Ur Rahman Rano, Ishtiaque M. Syed, Saleh Hasan Naqib","doi":"10.1002/adts.202470026","DOIUrl":"10.1002/adts.202470026","url":null,"abstract":"<p>In article number 2400528, Borak Ur Rahman Rano, Saleh Hasan Naqib, and co-workers explore various bulk properties of a novel Charge Density Wave (CDW) compound using density functional theory. The cover image shows the diamond-shaped Fermi surfaces of NdTe<sub>3</sub>, indicating the CDW phase. The crystal structure is also illustrated. Formulae for an optical function and crystal stability are presented. At the bottom, the Fermi surfaces from a different angle are shown consecutively.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 11","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470026","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142599919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rajneesh Chaurasiya, Shubham Tyagi, Abhijeet J. Kale, Goutam Kumar Gupta, Rajesh Kumar, Ambesh Dixit
Janus transition metal dichalcogenides (JTMDs) have garnered significant interest from the scientific community owing to their remarkable physical and chemical features. The existence of intrinsic dipoles makes them different from conventional transition metal dichalcogenides. These properties are useful in various potential applications, including energy storage, energy generation, and other electronic devices. The JTMDs are considered a hot topic in two dimensional (2D) materials research, making it necessary to understand their fundamental properties and potential use in various applications. This review covers the fundamental difference between Janus and conventional transition metal dichalcogenide‐based 2D materials. This discussion encompasses the characteristics of monolayer, bilayer, and multilayer materials, focusing on their structural stability, electronics properties, optical properties, piezoelectricity, and Rashba effects. The impact of external stimuli such as strain and electric field toward engineering the ground state properties of monolayer JTMDs is discussed. Additionally, various potential applications of Janus monolayers, including gas sensors, catalysis, electrochemical energy storage, thermoelectric, solar cells, and field effect transistors, are highlighted, emphasizing enhancing their performance. Finally, the prospects of Janus 2D materials for next‐generation electronic devices are highlighted.
{"title":"Advances in Physics and Chemistry of Transition Metal Dichalcogenide Janus Monolayers: Properties, Applications, and Future Prospects","authors":"Rajneesh Chaurasiya, Shubham Tyagi, Abhijeet J. Kale, Goutam Kumar Gupta, Rajesh Kumar, Ambesh Dixit","doi":"10.1002/adts.202400854","DOIUrl":"https://doi.org/10.1002/adts.202400854","url":null,"abstract":"Janus transition metal dichalcogenides (JTMDs) have garnered significant interest from the scientific community owing to their remarkable physical and chemical features. The existence of intrinsic dipoles makes them different from conventional transition metal dichalcogenides. These properties are useful in various potential applications, including energy storage, energy generation, and other electronic devices. The JTMDs are considered a hot topic in two dimensional (2D) materials research, making it necessary to understand their fundamental properties and potential use in various applications. This review covers the fundamental difference between Janus and conventional transition metal dichalcogenide‐based 2D materials. This discussion encompasses the characteristics of monolayer, bilayer, and multilayer materials, focusing on their structural stability, electronics properties, optical properties, piezoelectricity, and Rashba effects. The impact of external stimuli such as strain and electric field toward engineering the ground state properties of monolayer JTMDs is discussed. Additionally, various potential applications of Janus monolayers, including gas sensors, catalysis, electrochemical energy storage, thermoelectric, solar cells, and field effect transistors, are highlighted, emphasizing enhancing their performance. Finally, the prospects of Janus 2D materials for next‐generation electronic devices are highlighted.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"95 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Christian Willberg, Jan‐Timo Hesse, Felix Winkelmann, Robert Hein
The study presents a framework for analyzing Additive Manufacturing processes within the Peridynamics (PD) software PeriLab. This framewor k employs a mesh‐free, point‐based numerical approach to approximate the continuum PD equations. Implemented within this framework are thermal, thermo‐mechanical, and simple additive models. These models have been validated against analytical solutions, Finite Element (FE) models, and Peridigm simulations. To leverage the PD mesh‐free implementation, the study introduces a novel boundary detection algorithm. This algorithm is essential because the outer surface area may change during the manufacturing process. It operates without requiring surface or topology information, relying instead on the comparison of neighborhood volume to sphere volume. Additionally, the study introduces a wrapper that generates the mesh necessary for simulating the printing process, based on the G‐code machine input path. Finally, the study presents a comprehensive analysis of an L‐shaped profile utilizing the developed features, comparing the results with those obtained from an Abaqus solution.
本研究介绍了在 PeriLab 软件中分析增材制造过程的框架。该框架采用无网格、基于点的数值方法来逼近连续的 PD 方程。在此框架内实施了热学、热力学和简单添加模型。这些模型已通过分析解决方案、有限元 (FE) 模型和 Peridigm 仿真验证。为了充分利用无网格 PD 实现，本研究引入了一种新颖的边界检测算法。由于外表面区域在制造过程中可能会发生变化，因此该算法至关重要。它的运行不需要表面或拓扑信息，而是依靠邻域体积与球体体积的比较。此外，该研究还引入了一个封装器，可根据 G 代码机器输入路径生成模拟打印过程所需的网格。最后，该研究利用开发的功能对 L 形轮廓进行了综合分析，并将分析结果与 Abaqus 解决方案得出的结果进行了比较。
{"title":"Peridynamic Framework to Model Additive Manufacturing Processes","authors":"Christian Willberg, Jan‐Timo Hesse, Felix Winkelmann, Robert Hein","doi":"10.1002/adts.202400818","DOIUrl":"https://doi.org/10.1002/adts.202400818","url":null,"abstract":"The study presents a framework for analyzing Additive Manufacturing processes within the Peridynamics (PD) software <jats:styled-content>PeriLab</jats:styled-content>. This framewor k employs a mesh‐free, point‐based numerical approach to approximate the continuum PD equations. Implemented within this framework are thermal, thermo‐mechanical, and simple additive models. These models have been validated against analytical solutions, Finite Element (FE) models, and <jats:styled-content>Peridigm</jats:styled-content> simulations. To leverage the PD mesh‐free implementation, the study introduces a novel boundary detection algorithm. This algorithm is essential because the outer surface area may change during the manufacturing process. It operates without requiring surface or topology information, relying instead on the comparison of neighborhood volume to sphere volume. Additionally, the study introduces a wrapper that generates the mesh necessary for simulating the printing process, based on the G‐code machine input path. Finally, the study presents a comprehensive analysis of an L‐shaped profile utilizing the developed features, comparing the results with those obtained from an <jats:styled-content>Abaqus</jats:styled-content> solution.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：