Chemphyschem最新文献

Computational Design of B,N-Substituted Graphene Ribbons Exhibiting S₁ and T₁ States with Near-Degeneracy and High Oscillator Strengths. 具有近简并和高振子强度的S1和T1态的B， n取代石墨烯带的计算设计。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-09 DOI: 10.1002/cphc.202500212

Magdalena W Duszka, Wolfgang Domcke, Andrzej L Sobolewski

引用次数: 0

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":"https://doi.org/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":" ","pages":"e2500268"},"PeriodicalIF":2.2,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","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":"","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。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-01 DOI: 10.1002/cphc.202500516

Juanjuan Wang, Han Zhang, Xia-Guang Zhang

引用次数: 0

Molecular Dynamics Analysis of Adhesion and Debonding Properties of Water-Bearing and Non-Water-Bearing Shale Minerals. 含水与非含水页岩矿物黏附与脱粘特性的分子动力学分析

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-27 DOI: 10.1002/cphc.202500456

Mengru Hou, Weiji Sun, Bing Liang, Jianfeng Hao, Yaqian Sui

{"title":"Molecular Dynamics Analysis of Adhesion and Debonding Properties of Water-Bearing and Non-Water-Bearing Shale Minerals.","authors":"Mengru Hou, Weiji Sun, Bing Liang, Jianfeng Hao, Yaqian Sui","doi":"10.1002/cphc.202500456","DOIUrl":"https://doi.org/10.1002/cphc.202500456","url":null,"abstract":"This study aims to investigate the effects of mineral type and water on the adhesion performance and debonding behavior of shale mineral interface systems. Three representative minerals-quartz, illite, and calcite-were selected to establish mineral interface systems and water/mineral interface systems in molecular dynamics (MD) models. A molecular dynamics (MD) method based on classical Newtonian mechanics was employed to calculate the binding energy, free volume, adhesion work, and debonding work of different interface systems, thereby quantifying the adhesion and debonding properties of various mineral interfaces. Simulation results indicate that the magnitude of the binding energy is correlated with the atomic density of the mineral interface; a higher atomic density results in a larger binding energy. The diffusion capabilities of the three mineral interface systems all increase under humid conditions. Under both dry and humid conditions, the relationship between the adhesion work and desorption work of the three mineral interface systems is as follows: quartz/calcite > calcite/illite > quartz/illite. For the quartz/illite, calcite/illite, and quartz/calcite interface systems, moisture increases the adhesion force of the mineral interface systems by 39.79%, 32.50%, and 15.41%, respectively. This work provides a fundamental understanding of the adhesion and de-adhesion behavior of shale mineral interfaces.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500456"},"PeriodicalIF":2.2,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944419","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

Unraveling Ratiometric Chemiluminescence Probe: Theoretical Insights into pH Modulation, Luminescence Dynamics, and Energy Transfer Mechanisms. 解开比率化学发光探针：pH调制，发光动力学和能量转移机制的理论见解。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-25 DOI: 10.1002/cphc.202500437

Shuangqi Pi, Ya-Jun Liu

{"title":"Unraveling Ratiometric Chemiluminescence Probe: Theoretical Insights into pH Modulation, Luminescence Dynamics, and Energy Transfer Mechanisms.","authors":"Shuangqi Pi, Ya-Jun Liu","doi":"10.1002/cphc.202500437","DOIUrl":"https://doi.org/10.1002/cphc.202500437","url":null,"abstract":"Maintaining a stable physiological pH is essential for the normal functioning of both whole organisms and individual cells. Ratiometric chemiluminescence probes have been widely employed to monitor pH in cells and living organisms due to their high sensitivity, resistance to external interferences, and noninvasiveness. In this study, the working mechanism of a specific ratiometric chemiluminescent probe, Ratio-pHCL-1, is investigated using (time-dependent) density functional theory. The mechanism can be divided into three stages. At first, pH influences the protonation state of Ratio-pHCL-1 in physiological pH range of 6.8-8.4. Subsequently, Ratio-pHCL-1 decomposes to generate the light emitter in the first excited state (S1) via a gradually reversible charge-transfer initiated luminescence mechanism. Finally, at higher pH values, the intramolecular energy transfer (ET) occurs, resulting in a redshift of the emission wavelength. The redshift of the emission wavelength effectively enhances the luminescence intensity and improves the imaging ability. While at lower pH values, the ET process does not occur. This is the first systematic study on the working mechanism of ratiometric chemiluminescent probes at the molecular and electronic-state levels. The findings can also be extended to understand the mechanism of a class of ratiometric chemiluminescent probes.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500437"},"PeriodicalIF":2.2,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944557","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