Pub Date : 2025-11-19DOI: 10.1016/j.cplett.2025.142545
Lin Liu , Hui Chen , Jing Liu , Youliang Shen , Luliang Liao , Lingfang Qiu , Xun Xu , Jiangbo Xi , Jingjing Liu , Ping Li , Shuwang Duo
Through dual-defect engineering, a 2D/2D heterojunction composed of nitrogen-deficient-rich g-C3N4 and oxygen-deficient TiO2 (DCN/DTiO2) was successfully constructed. Comprehensive characterization reveals that the heterojunction possesses well-defined layered architecture with enhanced specific surface area, extended light absorption range, and remarkably facilitated charge carrier separation and migration. The synergistic effects between dual defects and 2D/2D interface significantly boost the photocatalytic activity. Consequently, the optimized 25 wt% DCN/DTiO2 achieves a stable hydrogen evolution rate of 2.80 mmol/g/h over 6 h and completes 93% tetracycline degradation within 60 min, providing an effective design strategy for high-performance bifunctional photocatalysts.
{"title":"2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation","authors":"Lin Liu , Hui Chen , Jing Liu , Youliang Shen , Luliang Liao , Lingfang Qiu , Xun Xu , Jiangbo Xi , Jingjing Liu , Ping Li , Shuwang Duo","doi":"10.1016/j.cplett.2025.142545","DOIUrl":"10.1016/j.cplett.2025.142545","url":null,"abstract":"<div><div>Through dual-defect engineering, a 2D/2D heterojunction composed of nitrogen-deficient-rich g-C<sub>3</sub>N<sub>4</sub> and oxygen-deficient TiO<sub>2</sub> (DCN/DTiO<sub>2</sub>) was successfully constructed. Comprehensive characterization reveals that the heterojunction possesses well-defined layered architecture with enhanced specific surface area, extended light absorption range, and remarkably facilitated charge carrier separation and migration. The synergistic effects between dual defects and 2D/2D interface significantly boost the photocatalytic activity. Consequently, the optimized 25 wt% DCN/DTiO<sub>2</sub> achieves a stable hydrogen evolution rate of 2.80 mmol/g/h over 6 h and completes 93% tetracycline degradation within 60 min, providing an effective design strategy for high-performance bifunctional photocatalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142545"},"PeriodicalIF":3.1,"publicationDate":"2025-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577618","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}
Pub Date : 2025-11-17DOI: 10.1016/j.cplett.2025.142537
Xian-ge Xue , Yuhang Guo , Fengxin Yan , Naimov Alisher , Jin Li
Fabry-Perot interferometer (FPI) microcavity humidity sensor based on chitosan encapsulated hollow core fiber. The sensor's humidity response characteristics have been experimentally demonstrated with the average humidity sensitivity of 0.846 nm/%RH within the humidity range of 35 % ∼ 65 % RH, with sub-range average sensitivity of 0.956 nm/%RH specifically in the 41 % ∼ 65 % RH interval. The chitosan-FPI based optical fiber humidity sensor offers the advantages of the simplified fabrication processes, compact structural configuration, cost-effectiveness, high sensitivity, and superior humidity response performance. These attributes indicate its substantial application prospects in the development of wearable biosensing systems, particularly for real-time humidity monitoring applications.
{"title":"Compact Fabry-Perot microcavity based Fiber-optic humidity sensor constructed by hollow Core Fiber and chitosan film","authors":"Xian-ge Xue , Yuhang Guo , Fengxin Yan , Naimov Alisher , Jin Li","doi":"10.1016/j.cplett.2025.142537","DOIUrl":"10.1016/j.cplett.2025.142537","url":null,"abstract":"<div><div>Fabry-Perot interferometer (FPI) microcavity humidity sensor based on chitosan encapsulated hollow core fiber. The sensor's humidity response characteristics have been experimentally demonstrated with the average humidity sensitivity of 0.846 nm/%RH within the humidity range of 35 % ∼ 65 % RH, with sub-range average sensitivity of 0.956 nm/%RH specifically in the 41 % ∼ 65 % RH interval. The chitosan-FPI based optical fiber humidity sensor offers the advantages of the simplified fabrication processes, compact structural configuration, cost-effectiveness, high sensitivity, and superior humidity response performance. These attributes indicate its substantial application prospects in the development of wearable biosensing systems, particularly for real-time humidity monitoring applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142537"},"PeriodicalIF":3.1,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577626","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}
Pub Date : 2025-11-17DOI: 10.1016/j.cplett.2025.142544
Liping Wen , Jie Han , ZhengKuai Li , Wenjie Wu , Xin Wang , Zhichao Li , Yue Xiao , Zibo Zhao , Hongyan Jiang , Tao Wang , Yurun Xie , Tiangang Yang
Singlet molecular oxygen plays a critical role in chemical and biological processes. We report the quantum-state-resolved preparation of O₂ b 1 (v = 1) in a supersonic molecular beam via a magnetic dipole transition using a tunable narrow-band optical parametric oscillator (OPO). The excited-state population was probed using (2 + 1) resonance-enhanced multiphoton ionization (REMPI) via d 1 state, with depletion measurements confirming ≥18 % excitation efficiency from the ground state. A (3 + 1) REMPI pathway via E 3 (v = 0) state was observed near 373 nm. This work provides a collision-free, quantum-state-selected O₂ source for exploring energy transfer and reaction dynamics involving electronically excited molecules.
{"title":"State-selective preparation of metastable O2 b 1Σg+ (v = 1) via a magnetic dipole transition in a supersonic molecular beam","authors":"Liping Wen , Jie Han , ZhengKuai Li , Wenjie Wu , Xin Wang , Zhichao Li , Yue Xiao , Zibo Zhao , Hongyan Jiang , Tao Wang , Yurun Xie , Tiangang Yang","doi":"10.1016/j.cplett.2025.142544","DOIUrl":"10.1016/j.cplett.2025.142544","url":null,"abstract":"<div><div>Singlet molecular oxygen plays a critical role in chemical and biological processes. We report the quantum-state-resolved preparation of O₂ b <sup>1</sup><span><math><msubsup><mi>Σ</mi><mi>g</mi><mo>+</mo></msubsup></math></span> (<em>v</em> = 1) in a supersonic molecular beam via a magnetic dipole transition using a tunable narrow-band optical parametric oscillator (OPO). The excited-state population was probed using (2 + 1) resonance-enhanced multiphoton ionization (REMPI) via d <sup>1</sup><span><math><msub><mi>Π</mi><mi>g</mi></msub></math></span> state, with depletion measurements confirming ≥18 % excitation efficiency from the ground state. A (3 + 1) REMPI pathway via E <sup>3</sup><span><math><msubsup><mi>Σ</mi><mi>u</mi><mo>−</mo></msubsup></math></span> (<em>v</em> = 0) state was observed near 373 nm. This work provides a collision-free, quantum-state-selected O₂ source for exploring energy transfer and reaction dynamics involving electronically excited molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142544"},"PeriodicalIF":3.1,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577616","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}
Pub Date : 2025-11-16DOI: 10.1016/j.cplett.2025.142543
Keitaro Kitahashi, Akimasa Fujihara
The chemical properties of the internal and surface regions of hydrogen-bonded clusters were investigated in the gas phase. In ultraviolet photodissociation spectra of binary clusters of protonated l-tryptophan with l-aspartic and l-glutamic acids at 8 K, redshifts were observed in the S1–S0 transition of l-tryptophan. During water adsorption on cluster surfaces, the number of water molecules adsorbed onto homochiral clusters (consisting of l-amino acids) was less than that onto heterochiral clusters (consisting of l- and d-amino acids). The redshift and lower hydrophilicity indicated that the intermolecular interactions inside the homochiral clusters were stronger than those in the heterochiral clusters.
{"title":"Evaluating intermolecular interactions between amino acid enantiomers by temperature-dependent ultraviolet photodissociation spectroscopy and water adsorption in the gas phase","authors":"Keitaro Kitahashi, Akimasa Fujihara","doi":"10.1016/j.cplett.2025.142543","DOIUrl":"10.1016/j.cplett.2025.142543","url":null,"abstract":"<div><div>The chemical properties of the internal and surface regions of hydrogen-bonded clusters were investigated in the gas phase. In ultraviolet photodissociation spectra of binary clusters of protonated <span>l</span>-tryptophan with <span>l</span>-aspartic and <span>l</span>-glutamic acids at 8 K, redshifts were observed in the S<sub>1</sub>–S<sub>0</sub> transition of <span>l</span>-tryptophan. During water adsorption on cluster surfaces, the number of water molecules adsorbed onto homochiral clusters (consisting of <span>l</span>-amino acids) was less than that onto heterochiral clusters (consisting of <span>l</span>- and <span>d</span>-amino acids). The redshift and lower hydrophilicity indicated that the intermolecular interactions inside the homochiral clusters were stronger than those in the heterochiral clusters.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142543"},"PeriodicalIF":3.1,"publicationDate":"2025-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577613","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}
Pub Date : 2025-11-15DOI: 10.1016/j.cplett.2025.142539
Zhen Nie , Xixi Huang , Shengtian Huang , Junbo Zhong , Dongmei Ma
In this study, Bi2WO6 with promoted photocatalytic activity was obtained by treating of Bi2WO6 with KOH. Bi2WO6 treated by KOH was characterized by surface photovoltage spectroscopy (SPS), electron paramagnetic resonance (EPR) and x-ray photoelectron spectroscopy (XPS). The results show that the separation rate of photogenerated carriers of Bi2WO6 treated by 7.5 g KOH is higher than that of the reference Bi2WO6. EPR and XPS analyses indicate that the level of oxygen vacancies (OVs) is significantly increased, which accelerates the production of ·O2−. The results of trapping experiments indicate that ·O2− performs significant role in photocatalytic destruction of rhodamine B (RhB) over Bi2WO6 treated by 7.5 g KOH, and the photocatalytic activity of Bi2WO6 treated by 7.5 g KOH is 10.83 times higher than that of the reference Bi2WO6. Treatment of Bi2WO6 by KOH provides a piratical approach to boost photocatalytic performance of Bi2WO6.
在本研究中，通过KOH处理Bi2WO6得到了具有促进光催化活性的Bi2WO6。采用表面光电压谱（SPS）、电子顺磁共振（EPR）和x射线光电子能谱（XPS）对KOH处理后的Bi2WO6进行了表征。结果表明，经7.5 g KOH处理的Bi2WO6光生载体的分离率高于参比Bi2WO6。EPR和XPS分析表明，氧空位（OVs）水平显著升高，加速了·O2−的生成。捕集实验结果表明，·O2−在7.5 g KOH处理的Bi2WO6上对罗丹明B （rhodamine B, RhB）有显著的光催化破坏作用，7.5 g KOH处理的Bi2WO6的光催化活性比参考Bi2WO6高10.83倍。KOH处理Bi2WO6提供了一种提高Bi2WO6光催化性能的方法。
{"title":"Enhanced photocatalytic activity of Bi2WO6 treated by KOH","authors":"Zhen Nie , Xixi Huang , Shengtian Huang , Junbo Zhong , Dongmei Ma","doi":"10.1016/j.cplett.2025.142539","DOIUrl":"10.1016/j.cplett.2025.142539","url":null,"abstract":"<div><div>In this study, Bi<sub>2</sub>WO<sub>6</sub> with promoted photocatalytic activity was obtained by treating of Bi<sub>2</sub>WO<sub>6</sub> with KOH. Bi<sub>2</sub>WO<sub>6</sub> treated by KOH was characterized by surface photovoltage spectroscopy (SPS), electron paramagnetic resonance (EPR) and x-ray photoelectron spectroscopy (XPS). The results show that the separation rate of photogenerated carriers of Bi<sub>2</sub>WO<sub>6</sub> treated by 7.5 g KOH is higher than that of the reference Bi<sub>2</sub>WO<sub>6</sub>. EPR and XPS analyses indicate that the level of oxygen vacancies (OVs) is significantly increased, which accelerates the production of ·O<sub>2</sub><sup>−</sup>. The results of trapping experiments indicate that ·O<sub>2</sub><sup>−</sup> performs significant role in photocatalytic destruction of rhodamine B (RhB) over Bi<sub>2</sub>WO<sub>6</sub> treated by 7.5 g KOH, and the photocatalytic activity of Bi<sub>2</sub>WO<sub>6</sub> treated by 7.5 g KOH is 10.83 times higher than that of the reference Bi<sub>2</sub>WO<sub>6</sub>. Treatment of Bi<sub>2</sub>WO<sub>6</sub> by KOH provides a piratical approach to boost photocatalytic performance of Bi<sub>2</sub>WO<sub>6</sub>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142539"},"PeriodicalIF":3.1,"publicationDate":"2025-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577619","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}
Interactions between carboxylated (PS-COOH), aminated (PS-NH₂), and plain (PS-Bare) polystyrene nanoplastics (PSNPs) and trypsin (TRY) were investigated using multispectral techniques and molecular docking. PSNPs enhanced enzymatic activity as PS-COOH (23%) > PS-Bare (16%) > PS-NH₂ (13%). Molecular docking revealed their entry into the TRY active site, inducing conformational and functional changes. Multispectral analysis confirmed PSNPs aggravated TRY backbone peak reduction and redshift, with PS-COOH reducing the α-helix content of TRY from 4.7% to 2.5%. This structural loosening induced active pocket opening and hyperactivation. In conclusion, the conformational changes of proteins induced by functionalized PSNPs closely correlate with their physiological functions.
{"title":"Investigation on the interaction between trypsin and nanoplastics: Effects of surface functionalization","authors":"Wenshu Yin, Yaoyao Wang, Shuaixing Mei, Penglong Zhou, Zongshan Zhao, Jing Lan","doi":"10.1016/j.cplett.2025.142538","DOIUrl":"10.1016/j.cplett.2025.142538","url":null,"abstract":"<div><div>Interactions between carboxylated (PS-COOH), aminated (PS-NH₂), and plain (PS-Bare) polystyrene nanoplastics (PSNPs) and trypsin (TRY) were investigated using multispectral techniques and molecular docking. PSNPs enhanced enzymatic activity as PS-COOH (23%) > PS-Bare (16%) > PS-NH₂ (13%). Molecular docking revealed their entry into the TRY active site, inducing conformational and functional changes. Multispectral analysis confirmed PSNPs aggravated TRY backbone peak reduction and redshift, with PS-COOH reducing the α-helix content of TRY from 4.7% to 2.5%. This structural loosening induced active pocket opening and hyperactivation. In conclusion, the conformational changes of proteins induced by functionalized PSNPs closely correlate with their physiological functions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142538"},"PeriodicalIF":3.1,"publicationDate":"2025-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577627","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}
Excited-state intramolecular proton transfer (ESIPT), as a fundamental fluorescence response mechanism, has been widely applied in probe design. In this work, we investigate the effect of the various solvents (Toluene, MeCN, and DMSO) on the phototautomerization pathways and photophysical properties of NH-type 2,3-naphthalimide derivatives (Naph3a and Naph3b) synthesized by Wang et al. The quantum chemical simulations revealed the opposite solvent effects on probes. Solvent enhances H-bond strength and ESIPT efficiency in Naph3b, originating from solvent-induced changes in their electronic population distributions. Dynamic and thermodynamic analyses confirm that DMSO hinders the probe-analyte interactions, preventing Naph3b from responding.
{"title":"Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes","authors":"Xiaoxue Wu, Guoqing Liu, Wei Shi, Fangyu Ren, Junfeng Wang, Yong Ding","doi":"10.1016/j.cplett.2025.142541","DOIUrl":"10.1016/j.cplett.2025.142541","url":null,"abstract":"<div><div>Excited-state intramolecular proton transfer (ESIPT), as a fundamental fluorescence response mechanism, has been widely applied in probe design. In this work, we investigate the effect of the various solvents (Toluene, MeCN, and DMSO) on the phototautomerization pathways and photophysical properties of NH-type 2,3-naphthalimide derivatives (Naph3a and Naph3b) synthesized by Wang et al. The quantum chemical simulations revealed the opposite solvent effects on probes. Solvent enhances H-bond strength and ESIPT efficiency in Naph3b, originating from solvent-induced changes in their electronic population distributions. Dynamic and thermodynamic analyses confirm that DMSO hinders the probe-analyte interactions, preventing Naph3b from responding.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142541"},"PeriodicalIF":3.1,"publicationDate":"2025-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621152","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}
Pub Date : 2025-11-14DOI: 10.1016/j.cplett.2025.142540
Huimei Mo , Zhanhong Chen , Xiaoying Liao , Shiting Liang , Jin Xu , Haolang Zeng , Shuqian Shen , Junhui Yi
Morphology engineering and heteroatom doping are established strategies for developing high-performance photocatalysts. In this study, phosphorus-doped three-dimensional porous g-C₃N₄ nanosheets were synthesized by calcining melamine–cyanuric acid supramolecular precursors, followed by gas-phase phosphidation using NaH₂PO₂ at 300 °C. The optimized material exhibited exceptional photocatalytic activity, achieving over 99 % Rhodamine B degradation within 40 min under visible light, significantly outperforming undoped 3D and bulk g-C₃N4. It also showed the highest photocurrent density and prolonged carrier lifetime, indicating enhanced charge separation. The catalyst maintained >90 % efficiency after four cycles, demonstrating remarkable stability. Mechanistic studies revealed that holes and superoxide radicals serve as the primary active species, with hydroxyl radicals also participating. The enhanced performance is attributed to the synergistic effect of P-doping—which modifies the electronic structure—and the 3D porous framework, which facilitates mass transfer and exposes active sites. This work provides a scalable route to efficient photocatalysts for environmental remediation.
形态工程和杂原子掺杂是开发高性能光催化剂的常用方法。采用三聚氰胺-三聚氰酸超分子前驱体煅烧制备了磷掺杂的三维多孔g-C₃N₄纳米片，然后在300℃下用na2 PO 2气相磷化。优化的材料表现出优异的光催化活性，在可见光下40分钟内实现超过99%的罗丹明B降解，显著优于未掺杂的3D和大块g-C₃N4。它还显示出最高的光电流密度和延长的载流子寿命，表明电荷分离增强。经过4次循环后，催化剂的效率保持在90%以上，表现出显著的稳定性。机制研究表明，空穴和超氧自由基是主要的活性物质，羟基自由基也参与其中。增强的性能归因于p掺杂的协同效应（改变了电子结构）和3D多孔框架（促进了传质和暴露了活性位点）。这项工作为高效光催化剂的环境修复提供了一条可扩展的途径。
{"title":"Supramolecular precursor-derived P-doped 3D porous g-C₃N₄ nanosheets with highly efficient rhodamine B degradation","authors":"Huimei Mo , Zhanhong Chen , Xiaoying Liao , Shiting Liang , Jin Xu , Haolang Zeng , Shuqian Shen , Junhui Yi","doi":"10.1016/j.cplett.2025.142540","DOIUrl":"10.1016/j.cplett.2025.142540","url":null,"abstract":"<div><div>Morphology engineering and heteroatom doping are established strategies for developing high-performance photocatalysts. In this study, phosphorus-doped three-dimensional porous g-C₃N₄ nanosheets were synthesized by calcining melamine–cyanuric acid supramolecular precursors, followed by gas-phase phosphidation using NaH₂PO₂ at 300 °C. The optimized material exhibited exceptional photocatalytic activity, achieving over 99 % Rhodamine B degradation within 40 min under visible light, significantly outperforming undoped 3D and bulk g-C₃N<sub>4</sub>. It also showed the highest photocurrent density and prolonged carrier lifetime, indicating enhanced charge separation. The catalyst maintained >90 % efficiency after four cycles, demonstrating remarkable stability. Mechanistic studies revealed that holes and superoxide radicals serve as the primary active species, with hydroxyl radicals also participating. The enhanced performance is attributed to the synergistic effect of P-doping—which modifies the electronic structure—and the 3D porous framework, which facilitates mass transfer and exposes active sites. This work provides a scalable route to efficient photocatalysts for environmental remediation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142540"},"PeriodicalIF":3.1,"publicationDate":"2025-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577623","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}
Pub Date : 2025-11-13DOI: 10.1016/j.cplett.2025.142535
Ana B. Salazar-Arriaga, Hector Dominguez
Using molecular dynamics simulations, surfactant efficiency in capturing CO in water is investigated. Three different micelles were prepared in a water:sodium dodecyl sulfate, biosurfactants, and a mixture of both. Simulations are performed at different gas concentrations and temperatures, and it is observed that the biosurfactant micelles and the mixture exhibit better CO retention. Adsorption plots are created, and energies are calculated by fitting Langmuir isotherms. It is determined that these are spontaneous processes. The results show that the packing of the micelles is a factor in determining retention; micelles with low packing factors are better at retaining CO.
{"title":"Using synthetic and biological surfactant molecules for carbon dioxide capture in water: A molecular dynamics approach","authors":"Ana B. Salazar-Arriaga, Hector Dominguez","doi":"10.1016/j.cplett.2025.142535","DOIUrl":"10.1016/j.cplett.2025.142535","url":null,"abstract":"<div><div>Using molecular dynamics simulations, surfactant efficiency in capturing CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> in water is investigated. Three different micelles were prepared in a water:sodium dodecyl sulfate, biosurfactants, and a mixture of both. Simulations are performed at different gas concentrations and temperatures, and it is observed that the biosurfactant micelles and the mixture exhibit better CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> retention. Adsorption plots are created, and energies are calculated by fitting Langmuir isotherms. It is determined that these are spontaneous processes. The results show that the packing of the micelles is a factor in determining retention; micelles with low packing factors are better at retaining CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142535"},"PeriodicalIF":3.1,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577624","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}
Pub Date : 2025-11-13DOI: 10.1016/j.cplett.2025.142532
Yu-Heng Peng , Ming-Yu Li , Chun-Yaung Lu , Chia-Chun Chou
We present a moving-boundary truncated-grid approach for integrating the time-dependent Schrödinger equation in collinear triatomic reactive scattering (H + H, F + H). The grid is pruned by density and gradient criteria, boundary values are extrapolated in the logarithmic amplitude, and propagation proceeds on a compact, time-varying set. Relative to full-grid baselines, this method delivers smooth, small relative- errors, preserves transmission probabilities and significant interference features, and uses far fewer grid points, achieving up to 1.56-fold shorter wall time. The comparisons with the FG benchmarks in the state-specific energy-resolved probabilities further accentuate the excellent performance of our TG method for practical applications. Computational results demonstrate that this method provides accurate and economical wave packet propagation for reactive scattering.
我们提出了一种移动边界截断网格方法来积分共线三原子反应散射（H + H2, F + H2）中随时间变化的Schrödinger方程。网格由密度和梯度准则修剪，边界值在对数振幅中外推，并在紧凑的时变集合上传播。与全网格基线相比，该方法提供了平滑、较小的相对l2误差，保留了传输概率和显著的干扰特征，并且使用了更少的网格点，将壁时间缩短了1.56倍。在特定状态的能量分解概率上与FG基准的比较进一步强调了我们的TG方法在实际应用中的优异性能。计算结果表明，该方法对反应散射具有准确、经济的波包传播效果。
{"title":"Moving boundary truncated grid method for collinear triatomic reaction dynamics","authors":"Yu-Heng Peng , Ming-Yu Li , Chun-Yaung Lu , Chia-Chun Chou","doi":"10.1016/j.cplett.2025.142532","DOIUrl":"10.1016/j.cplett.2025.142532","url":null,"abstract":"<div><div>We present a moving-boundary truncated-grid approach for integrating the time-dependent Schrödinger equation in collinear triatomic reactive scattering (H + H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, F + H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>). The grid is pruned by density and gradient criteria, boundary values are extrapolated in the logarithmic amplitude, and propagation proceeds on a compact, time-varying set. Relative to full-grid baselines, this method delivers smooth, small relative-<span><math><msub><mrow><mi>L</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> errors, preserves transmission probabilities and significant interference features, and uses far fewer grid points, achieving up to 1.56-fold shorter wall time. The comparisons with the FG benchmarks in the state-specific energy-resolved probabilities further accentuate the excellent performance of our TG method for practical applications. Computational results demonstrate that this method provides accurate and economical wave packet propagation for reactive scattering.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142532"},"PeriodicalIF":3.1,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577625","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}
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