Chemphyschem最新文献_第6页

Speed up Multi-Scale Force-Field Parameter Optimization by Substituting Molecular Dynamics Calculations with a Machine Learning Surrogate Model. 用机器学习代理模型代替分子动力学计算加速多尺度力场参数优化。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-05 DOI: 10.1002/cphc.202500353

Robin Strickstrock, Alexander Hagg, Dirk Reith, Karl N Kirschner

{"title":"Speed up Multi-Scale Force-Field Parameter Optimization by Substituting Molecular Dynamics Calculations with a Machine Learning Surrogate Model.","authors":"Robin Strickstrock, Alexander Hagg, Dirk Reith, Karl N Kirschner","doi":"10.1002/cphc.202500353","DOIUrl":"https://doi.org/10.1002/cphc.202500353","url":null,"abstract":"Molecular modeling plays a vital role in many scientific fields, ranging from material science to drug design. To predict and investigate the properties of those systems, a suitable force field (FF) is required. Improving the accuracy or expanding the applicability of the FFs is an ongoing process, referred to as force-field parameter (FFParam) optimization. In recent years, data-driven machine learning (ML) algorithms have become increasingly relevant in computational sciences and elevated the capability of many molecular modeling methods. Herein, time-consuming molecular dynamic simulations, used during a multiscale FFParam optimization, are substituted by a ML surrogate model to speed-up the optimization process. Subject to this multiscale optimization are the Lennard-Jones parameters for carbon and hydrogen that are used to reproduce the target properties: n-octane's relative conformational energies and its bulk-phase density. By substituting the most time-consuming element of this optimization, the required time is reduced by a factor of ≈20, while retaining FFs with similar quality. Furthermore, the workflow used to obtain the surrogate model (i.e., training data acquisition, data preparation, model selection, and training) for such substitution is presented.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500353"},"PeriodicalIF":2.2,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144999765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization 通过物理信息机器学习潜力和粒子群优化加速不同Bi-Pt纳米团簇的结构探索。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-03 DOI: 10.1002/cphc.202500268

Raphaël Vangheluwe, Carine Clavaguéra, Minh-Tue Truong, Dominik Domin, Huy Cong Pham, Mihai-Cosmin Marinica, Nguyen-Thi Van-Oanh

{"title":"Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization","authors":"Raphaël Vangheluwe, Carine Clavaguéra, Minh-Tue Truong, Dominik Domin, Huy Cong Pham, Mihai-Cosmin Marinica, Nguyen-Thi Van-Oanh","doi":"10.1002/cphc.202500268","DOIUrl":"10.1002/cphc.202500268","url":null,"abstract":"Bimetallic Bi–Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics between Bi and Pt atoms. Using density functional theory refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm optimization global searches, 34 Bi20-Pt20 nanoclusters are systematically classified. The results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone prove insufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis and K-means clustering. Furthermore, vibrational, electronic, and infrared spectral analyses provide additional insights into structure-property relationships. The findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202500268","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144991596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Metal Porphyrin-Terminated Hyperbranched Polyimides for Resistive Switching in Nonvolatile Memory Devices. 非易失性存储器件电阻开关用金属卟啉端部超支化聚酰亚胺。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-03 DOI: 10.1002/cphc.202500320

Panpan Zheng, Yiran Xu, Long Li, Yang Shen, Tingting Yang, Ying Song, Xijia Yang

{"title":"Metal Porphyrin-Terminated Hyperbranched Polyimides for Resistive Switching in Nonvolatile Memory Devices.","authors":"Panpan Zheng, Yiran Xu, Long Li, Yang Shen, Tingting Yang, Ying Song, Xijia Yang","doi":"10.1002/cphc.202500320","DOIUrl":"https://doi.org/10.1002/cphc.202500320","url":null,"abstract":"Polymer resistive random-access memory (RRAM) holds great promise for flexible wearable electronics and artificial intelligence, yet its development is hindered by chain entanglement and intermolecular interactions, leading to processing challenges, high operating voltages, and unstable switching parameters. Herein, metal-porphyrin-terminated hyperbranched polyimides (ATPP@HBPI, (Zn)ATPP@HBPI, and (Cu)ATPP@HBPI) were synthesized. The hyperbranched structure mitigates intermolecular interactions, while ionic doping modulates conductivity, and the synergistic effect of ions and electrons optimizes resistive switching behavior. Devices based on ATPP@HBPI and (Cu)ATPP@HBPI exhibited nonvolatile write-once-read-many (WORM) characteristics, whereas (Zn)ATPP@HBPI displayed volatile static random-access memory (SRAM) features. The devices demonstrated threshold voltages of -1.88 to -2.60 V and ON/OFF current ratios of 104-105. Mechanistic analysis revealed that nonvolatile switching is dominated by carrier trapping, while the Zn \"bridge\" effect enables volatile behavior via dynamic charge balance. This study provides a new material platform and mechanistic insight for advancing high-density flexible organic memory devices toward practical applications.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500320"},"PeriodicalIF":2.2,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144991605","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Substituting Superhalogens for the Fluorine Atom of 5-Fluorouracil: A New Approach to Modulate its Structure, Electronic Properties, and Chemical Reactivity. 用超卤素取代5-氟尿嘧啶的氟原子：一种调节其结构、电子性质和化学反应性的新方法。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-03 DOI: 10.1002/cphc.202500497

Xin Cheng, Ya-Ling Ye, Juan Wu, Wei-Ming Sun

{"title":"Substituting Superhalogens for the Fluorine Atom of 5-Fluorouracil: A New Approach to Modulate its Structure, Electronic Properties, and Chemical Reactivity.","authors":"Xin Cheng, Ya-Ling Ye, Juan Wu, Wei-Ming Sun","doi":"10.1002/cphc.202500497","DOIUrl":"https://doi.org/10.1002/cphc.202500497","url":null,"abstract":"The development of 5-fluorouracil (5-FU) analogs contributes to overcome its side effects and drug resistance. To explore more 5-FU analogs, the substituent effect of BO2, NO3, and PO3 on the geometric structure, electronic properties, and reactivity of 5-FU has been systematically studied by density functional theory calculations and molecular docking in this article. It is revealed that the introduced superhalogens can not only form stable covalent bonds with the pyrimidine ring, like the original F atom in 5-FU, but also pose significant effect on the geometric and electronic structures of 5-FU. Even so, the obtained derivatives exhibit comparable chemical reactivity and binding affinity to thymidylate synthase as compared to 5-FU. Moreover, as pseudo-metabolites, these derivatives tend to form stable base pairs with adenine. In particular, the BO2- and PO3-substituted derivatives both exhibit improved water and lipid solubility, which will benefits for their enhanced bioavailability. Therefore, these new 5-FU derivatives show potential biological activity, providing valuable theoretical insights for the development of 5-FU analogs.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500497"},"PeriodicalIF":2.2,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144991665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

3D-Printed Fe-Ni Porous Framework Structures for Efficient and Recyclable Degradation of Azo Dyes in Wastewater. 3d打印Fe-Ni多孔框架结构用于废水中偶氮染料的高效可回收降解。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-01 DOI: 10.1002/cphc.202500452

Li Ma, Wei-Ming Yang, Lin Xue, Jie Zhang, Ke-Xin Lin, Pei-Jian Chen, Xiang Zhang, Hai-Shun Liu

{"title":"3D-Printed Fe-Ni Porous Framework Structures for Efficient and Recyclable Degradation of Azo Dyes in Wastewater.","authors":"Li Ma, Wei-Ming Yang, Lin Xue, Jie Zhang, Ke-Xin Lin, Pei-Jian Chen, Xiang Zhang, Hai-Shun Liu","doi":"10.1002/cphc.202500452","DOIUrl":"https://doi.org/10.1002/cphc.202500452","url":null,"abstract":"Advanced oxidation processes offer a potent, eco-friendly solution for degrading organic wastewater. Creating high-activity and stability catalysts is crucial to addressing water pollution concerns. Nevertheless, due to constraints in their preparation, prevalent catalysts often lack satisfactory cyclic stability and pose challenges in recovery. This research introduces an innovative catalyst, the 3D printed Fe-Ni porous framework (3D Fe50Ni50), characterized by its high activity, robust stability, and straightforward recovery process. The catalytic performance of 3D Fe50Ni50 is attributed to the synergistic effects of its bimetallic constituents and its distinct porous architecture. Under optimal conditions, the kinetic reaction constant reaches 1.56 min-1. It represents a 26-fold increase over commercially available Fenton's reagent ZVI powder. And the Fe50Ni50 catalyst can be employed cyclically up to 132 times, maintaining a degradation efficiency of over 90% relative to its initial performance. The findings of this article suggest that incorporating Ni augments the catalyst surface's reducibility, facilitating electron transfer. This bestows the catalyst with a nice self-healing ability, ensuring sustained degradation. This investigation paves the way for the design of catalysts with heightened activity and stability and presents promising applications in wastewater treatment.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500452"},"PeriodicalIF":2.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recent Progress on CoP as Anodes for Metal-Ion Batteries. 金属离子电池用CoP阳极研究进展。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-01 DOI: 10.1002/cphc.202500165

Hongsheng Jiang, Jiakun Xia, Shengkai Li, Hui Liu, Jinliang Lin, Donghui Liu, Yao Liu, Qi Wang, Bin Feng, Xianming Xia

{"title":"Recent Progress on CoP as Anodes for Metal-Ion Batteries.","authors":"Hongsheng Jiang, Jiakun Xia, Shengkai Li, Hui Liu, Jinliang Lin, Donghui Liu, Yao Liu, Qi Wang, Bin Feng, Xianming Xia","doi":"10.1002/cphc.202500165","DOIUrl":"https://doi.org/10.1002/cphc.202500165","url":null,"abstract":"With the rapid development of portable electronic devices and electric vehicles, metal-ion batteries, especially lithium/sodium/potassium-ion batteries (LIBs/SIBs/PIBs), have become a research hotspot because of their high energy density and cycle stability. The battery system primarily comprises three key components: negative electrode material, positive electrode material, electrolyte, and diaphragm. The selection of the negative electrode material will directly impact the battery's energy density. Among many anode materials, CoP has received widespread attention for its high theoretical capacity (894mAh g-1). However, cobalt phosphide faces challenges related to electrochemical instability, which stems from its poor intrinsic conductivity and substantial volume expansion during charge/discharge cycling. This article reviews the progress of CoP as an anode material for metal-ion batteries over the past decade. It discusses its electrochemical performance in LIBs/SIBs/PIBs, including specific capacity, cycling stability, and rate performance. In addition, the article discusses the synthesis methods and structural regulation of CoP, as well as the strategies to improve its electrochemical performance by constructing heterostructures and compositing with carbonaceous materials. Finally, the article points out the challenges in the current research and the future development direction, to provide theoretical guidance and experimental reference for the practical application of CoP in metal-ion batteries.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500165"},"PeriodicalIF":2.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Trivalent Rare Earth Adsorption at Phosphonic Acid Monolayers. 三价稀土在磷酸单分子膜上的吸附。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-01 DOI: 10.1002/cphc.202500429

Srikanth Nayak, Ahmet Uysal

引用次数: 0

Does the Presence of Sigma Holes Affect the Way Neutral Ligands Attach to a Halonium Cation? 西格玛空穴的存在是否影响中性配体与卤鎓离子的结合？

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-01 DOI: 10.1002/cphc.202500357

Mariusz Michalczyk

引用次数: 0

Correlating Metal Spin Electron with CO Adsorption in Single-Atom Catalysts: A Theoretical Investigation. 单原子催化剂中金属自旋电子与CO吸附关系的理论研究。