结合机器学习和原子模拟揭示了卤化物反离子存在下阳离子刷中的多态水合作用

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-10-09 DOI:10.1039/d5cp02528a

Raashiq Ishraaq, Siddhartha Das

引用次数: 0

摘要

在本文中，我们采用全原子分子动力学模拟和机器学习相结合的方法，建立了不同卤化物筛选反离子（氟、氯、溴和碘离子）对PMETA（[聚（2-（甲基丙烯氧基）乙基）三甲基铵）阳离子刷{N(CH3)3}+官能团两种独立水合状态的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Combined Machine Learning and Atomistic Simulations Reveal Multi-State Hydration in Cationic Brushes in the Presence of Halide Counterions

In this communication, we employ a combination of all-atom molecular dynamics simulations and machine learning to establish the effect of different halide screening counterions (fluoride, chloride, bromide, and iodide ions) on the prevalence of two separate hydration states of the {N(CH₃)₃}⁺ functional group of the PMETA (([poly(2-(methacryloyloxy)ethyl) trimethylammonium) cationic brushes.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.