ACS Physical Chemistry Au最新文献_第2页

Elastic Electron Collisions with Cyanoacetylene 与氰乙炔的弹性电子碰撞

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-03-05 DOI: 10.1021/acsphyschemau.5c0000610.1021/acsphyschemau.5c00006

Victor A. S. daMata*, Giseli M. Moreira, Adevânia J. da Silva, Romarly F. da Costa, Luiz A. V. Mendes and Manoel G. P. Homem,

{"title":"Elastic Electron Collisions with Cyanoacetylene","authors":"Victor A. S. daMata*, Giseli M. Moreira, Adevânia J. da Silva, Romarly F. da Costa, Luiz A. V. Mendes and Manoel G. P. Homem, ","doi":"10.1021/acsphyschemau.5c0000610.1021/acsphyschemau.5c00006","DOIUrl":"https://doi.org/10.1021/acsphyschemau.5c00006https://doi.org/10.1021/acsphyschemau.5c00006","url":null,"abstract":"A comprehensive theoretical investigation involving electron collisions with cyanoacetylene is reported. Differential cross sections (DCSs), integral cross sections (ICSs), and momentum-transfer cross sections (MTCSs) for the elastic electron scattering were calculated using the Schwinger multichannel (SMC) method at the static-exchange plus polarization (SEP) level of approximation for energies ranging from 0.5 to 30 eV. The Schwinger variational method combined with Padé’s approximants (SVPA), considering static-exchange-polarization plus absorption (SEPA), was also applied for impact energies from 0.1 to 1000 eV. These results were complemented by calculations performed according to the screen-corrected independent atom model (SCIAM). Furthermore, original measurements of absolute elastic (DCSs) at 20 eV were conducted in a crossed-beam apparatus. The theoretical results display an outstanding agreement with each other and an overall agreement with the calculated cross sections available in the literature. The agreement between the calculated and measured results is quite encouraging, further validating the thoroughness of the current research.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"283–292 283–292"},"PeriodicalIF":3.7,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.5c00006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146486","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Elastic Electron Collisions with Cyanoacetylene. 与氰乙炔的弹性电子碰撞。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-03-05 eCollection Date: 2025-05-28 DOI: 10.1021/acsphyschemau.5c00006

Victor A S da Mata, Giseli M Moreira, Adevânia J da Silva, Romarly F da Costa, Luiz A V Mendes, Manoel G P Homem

{"title":"Elastic Electron Collisions with Cyanoacetylene.","authors":"Victor A S da Mata, Giseli M Moreira, Adevânia J da Silva, Romarly F da Costa, Luiz A V Mendes, Manoel G P Homem","doi":"10.1021/acsphyschemau.5c00006","DOIUrl":"10.1021/acsphyschemau.5c00006","url":null,"abstract":"A comprehensive theoretical investigation involving electron collisions with cyanoacetylene is reported. Differential cross sections (DCSs), integral cross sections (ICSs), and momentum-transfer cross sections (MTCSs) for the elastic electron scattering were calculated using the Schwinger multichannel (SMC) method at the static-exchange plus polarization (SEP) level of approximation for energies ranging from 0.5 to 30 eV. The Schwinger variational method combined with Padé's approximants (SVPA), considering static-exchange-polarization plus absorption (SEPA), was also applied for impact energies from 0.1 to 1000 eV. These results were complemented by calculations performed according to the screen-corrected independent atom model (SCIAM). Furthermore, original measurements of absolute elastic (DCSs) at 20 eV were conducted in a crossed-beam apparatus. The theoretical results display an outstanding agreement with each other and an overall agreement with the calculated cross sections available in the literature. The agreement between the calculated and measured results is quite encouraging, further validating the thoroughness of the current research.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"283-292"},"PeriodicalIF":3.7,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123550/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144200231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Impact of the Channel Length in Nanoporous Electric Double-Layer Capacitors on the Charge Transport Explored by Metal–Organic Framework Films 纳米多孔双电层电容器通道长度对金属-有机骨架膜探索的电荷输运的影响

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-03-04 DOI: 10.1021/acsphyschemau.4c0010410.1021/acsphyschemau.4c00104

Yidong Liu, Abhinav Chandresh and Lars Heinke*,

{"title":"Impact of the Channel Length in Nanoporous Electric Double-Layer Capacitors on the Charge Transport Explored by Metal–Organic Framework Films","authors":"Yidong Liu, Abhinav Chandresh and Lars Heinke*, ","doi":"10.1021/acsphyschemau.4c0010410.1021/acsphyschemau.4c00104","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00104https://doi.org/10.1021/acsphyschemau.4c00104","url":null,"abstract":"For enhancing the performance of electric double-layer capacitors, the porous electrodes must be further optimized. While many studies on electrolyte and electrode structures enable detailed insights, the length of the pore channels of the electrode has been overlooked. Here, we use films of two-dimensional conductive metal–organic frameworks, where the film thickness (and thus the pore channel length) is rationally tuned over a wide range. Cyclic voltammetry experiments with two different electrolytes were conducted, revealing the charge transport kinetics in the porous electrodes. For the highly mobile electrolyte, the kinetics is not limited by ion transport (i.e., diffusion) even for thick films, exhibiting mainly surface-controlled kinetic behavior. In contrast, for the less mobile electrolyte, the kinetics is primarily limited by ion diffusion, and the pore channel length has a severe impact, where long channels result in strongly decreased capacitances, highlighting the importance of adjusting the channel length.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"266–273 266–273"},"PeriodicalIF":3.7,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00104","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Impact of the Channel Length in Nanoporous Electric Double-Layer Capacitors on the Charge Transport Explored by Metal-Organic Framework Films. 纳米多孔双电层电容器通道长度对金属-有机骨架膜探索的电荷输运的影响。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-03-04 eCollection Date: 2025-05-28 DOI: 10.1021/acsphyschemau.4c00104

Yidong Liu, Abhinav Chandresh, Lars Heinke

{"title":"Impact of the Channel Length in Nanoporous Electric Double-Layer Capacitors on the Charge Transport Explored by Metal-Organic Framework Films.","authors":"Yidong Liu, Abhinav Chandresh, Lars Heinke","doi":"10.1021/acsphyschemau.4c00104","DOIUrl":"10.1021/acsphyschemau.4c00104","url":null,"abstract":"For enhancing the performance of electric double-layer capacitors, the porous electrodes must be further optimized. While many studies on electrolyte and electrode structures enable detailed insights, the length of the pore channels of the electrode has been overlooked. Here, we use films of two-dimensional conductive metal-organic frameworks, where the film thickness (and thus the pore channel length) is rationally tuned over a wide range. Cyclic voltammetry experiments with two different electrolytes were conducted, revealing the charge transport kinetics in the porous electrodes. For the highly mobile electrolyte, the kinetics is not limited by ion transport (i.e., diffusion) even for thick films, exhibiting mainly surface-controlled kinetic behavior. In contrast, for the less mobile electrolyte, the kinetics is primarily limited by ion diffusion, and the pore channel length has a severe impact, where long channels result in strongly decreased capacitances, highlighting the importance of adjusting the channel length.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"266-273"},"PeriodicalIF":3.7,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123543/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144200232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

"Button-on-a-String" Mechanism in Water, the Ultrafast UV-to-Heat Conversion by Mycosporine-like Amino Acid Porphyra-334 of Natural Sunscreen Compound. 天然防晒化合物类真菌菌素类氨基酸卟啉-334在水中的超快uv -热转化机理

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-02-26 eCollection Date: 2025-05-28 DOI: 10.1021/acsphyschemau.4c00107

Makoto Hatakeyama, Shinichiro Nakamura

{"title":"\"Button-on-a-String\" Mechanism in Water, the Ultrafast UV-to-Heat Conversion by Mycosporine-like Amino Acid Porphyra-334 of Natural Sunscreen Compound.","authors":"Makoto Hatakeyama, Shinichiro Nakamura","doi":"10.1021/acsphyschemau.4c00107","DOIUrl":"10.1021/acsphyschemau.4c00107","url":null,"abstract":"Mycosporine-like amino acids (MAAs) are a family of hydrophilic sunscreen compounds synthesized by aquatic organisms, such as algae and cyanobacteria. In this study, we demonstrate that porphyra-334, which is a common MAA, decays nonradiatively within several hundred femtoseconds after ultraviolet (UV) light absorption in water by rotating the intramolecular cyclohexenimine ring. The ring rotation resulted from the UV excitation of the intramolecular π-conjugation, and the ring rotation proceeded while preserving the hydrogen bonds with the surrounding water molecules. The hydrogen bonds were preserved due to the structural flexibility of the ring-attached amino acids of porphyra-334. The amino acids maintained their center of mass positions during the ring-rotating nonradiative decay. The amino acids and cyclohexenimine ring are analogous to the string and button of a button-on-a-string spinner, otherwise known as button whirligigs. Thus, we refer to the ring-rotating nonradiative decay of porphyra-334 as a button-on-a-string mechanism. We also show that this mechanism results from porphyra-334 itself rather than from the surrounding water molecules. The present results indicate that the molecular \"spinner\" exists in aquatic organisms and protects them from UV with the aid of water.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"274-282"},"PeriodicalIF":3.7,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123545/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144200229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

“Button-on-a-String” Mechanism in Water, the Ultrafast UV-to-Heat Conversion by Mycosporine-like Amino Acid Porphyra-334 of Natural Sunscreen Compound 天然防晒化合物类真菌菌素类氨基酸卟啉-334在水中的超快uv -热转化机理

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-02-26 DOI: 10.1021/acsphyschemau.4c0010710.1021/acsphyschemau.4c00107

Makoto Hatakeyama*, and , Shinichiro Nakamura,

{"title":"“Button-on-a-String” Mechanism in Water, the Ultrafast UV-to-Heat Conversion by Mycosporine-like Amino Acid Porphyra-334 of Natural Sunscreen Compound","authors":"Makoto Hatakeyama*,  and , Shinichiro Nakamura, ","doi":"10.1021/acsphyschemau.4c0010710.1021/acsphyschemau.4c00107","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00107https://doi.org/10.1021/acsphyschemau.4c00107","url":null,"abstract":"Mycosporine-like amino acids (MAAs) are a family of hydrophilic sunscreen compounds synthesized by aquatic organisms, such as algae and cyanobacteria. In this study, we demonstrate that porphyra-334, which is a common MAA, decays nonradiatively within several hundred femtoseconds after ultraviolet (UV) light absorption in water by rotating the intramolecular cyclohexenimine ring. The ring rotation resulted from the UV excitation of the intramolecular π-conjugation, and the ring rotation proceeded while preserving the hydrogen bonds with the surrounding water molecules. The hydrogen bonds were preserved due to the structural flexibility of the ring-attached amino acids of porphyra-334. The amino acids maintained their center of mass positions during the ring-rotating nonradiative decay. The amino acids and cyclohexenimine ring are analogous to the string and button of a button-on-a-string spinner, otherwise known as button whirligigs. Thus, we refer to the ring-rotating nonradiative decay of porphyra-334 as a button-on-a-string mechanism. We also show that this mechanism results from porphyra-334 itself rather than from the surrounding water molecules. The present results indicate that the molecular “spinner” exists in aquatic organisms and protects them from UV with the aid of water.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"274–282 274–282"},"PeriodicalIF":3.7,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00107","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Celebrating 5 Years of the ACS Au Journal Family 庆祝ACS Au期刊家族成立五周年

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-02-25 DOI: 10.1021/acsphyschemau.5c0001110.1021/acsphyschemau.5c00011

Paul D. Goring, Amelia Newman, Christopher W. Jones* and Shelley D. Minteer*,

引用次数: 0

Celebrating 5 Years of the ACS Au Journal Family. 庆祝ACS Au期刊家族成立五周年。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-02-25 eCollection Date: 2025-03-26 DOI: 10.1021/acsphyschemau.5c00011

Paul D Goring, Amelia Newman, Christopher W Jones, Shelley D Minteer

引用次数: 0

Photoabsorption and Photoionization Cross-Sections and Asymmetry Parameters of Pyrrole in the Vacuum-Ultraviolet Energy Range 真空-紫外能量范围内吡咯的光吸收和光电离截面及不对称参数

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-02-24 DOI: 10.1021/acsphyschemau.4c0010110.1021/acsphyschemau.4c00101

Mariana B. M. S. Medeiros, Josenilton N. Sousa, Manuela S. Arruda, Milton M. Fujimoto, Manoel G. P. Homem, Helder K. Tanaka, Bruno Credidio, Ricardo R. T. Marinho and Frederico V. Prudente*,

{"title":"Photoabsorption and Photoionization Cross-Sections and Asymmetry Parameters of Pyrrole in the Vacuum-Ultraviolet Energy Range","authors":"Mariana B. M. S. Medeiros, Josenilton N. Sousa, Manuela S. Arruda, Milton M. Fujimoto, Manoel G. P. Homem, Helder K. Tanaka, Bruno Credidio, Ricardo R. T. Marinho and Frederico V. Prudente*, ","doi":"10.1021/acsphyschemau.4c0010110.1021/acsphyschemau.4c00101","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00101https://doi.org/10.1021/acsphyschemau.4c00101","url":null,"abstract":"We carried out a joint experimental and theoretical investigation of the interaction of vacuum-ultraviolet radiation with pyrrole molecules in the gas phase. A double-ion chamber spectrometer was used to measure the absolute photoabsorption cross-sections and the photoionization quantum yields from the ionization threshold to 21.5 eV using synchrotron radiation. Moreover, photoionization and neutral-decay cross-sections on an absolute scale were derived directly from the measured data. In addition, theoretical results of the photoionization cross-section (PICS) and asymmetric parameters were obtained from the ionization threshold to 50.0 eV considering all valence orbitals. These calculations were performed using the Padé approximant technique to solve the Lippmann–Schwinger equation at the static-exchange (SE) and static-exchange-polarization (SEP) levels of approximation. Comparisons are also made with the experimental and theoretical data available in the literature. We report, for the first time, experimental ionization efficiency, neutral decay cross-sections, theoretical photoionization cross-sections for each valence orbital, and several asymmetry parameters. In general, the results are consistent and in good agreement with the available data.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"254–265 254–265"},"PeriodicalIF":3.7,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00101","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Photoabsorption and Photoionization Cross-Sections and Asymmetry Parameters of Pyrrole in the Vacuum-Ultraviolet Energy Range. 真空-紫外能量范围内吡咯的光吸收和光电离截面及不对称参数。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2025-02-24 eCollection Date: 2025-05-28 DOI: 10.1021/acsphyschemau.4c00101

Mariana B M S Medeiros, Josenilton N Sousa, Manuela S Arruda, Milton M Fujimoto, Manoel G P Homem, Helder K Tanaka, Bruno Credidio, Ricardo R T Marinho, Frederico V Prudente

{"title":"Photoabsorption and Photoionization Cross-Sections and Asymmetry Parameters of Pyrrole in the Vacuum-Ultraviolet Energy Range.","authors":"Mariana B M S Medeiros, Josenilton N Sousa, Manuela S Arruda, Milton M Fujimoto, Manoel G P Homem, Helder K Tanaka, Bruno Credidio, Ricardo R T Marinho, Frederico V Prudente","doi":"10.1021/acsphyschemau.4c00101","DOIUrl":"10.1021/acsphyschemau.4c00101","url":null,"abstract":"We carried out a joint experimental and theoretical investigation of the interaction of vacuum-ultraviolet radiation with pyrrole molecules in the gas phase. A double-ion chamber spectrometer was used to measure the absolute photoabsorption cross-sections and the photoionization quantum yields from the ionization threshold to 21.5 eV using synchrotron radiation. Moreover, photoionization and neutral-decay cross-sections on an absolute scale were derived directly from the measured data. In addition, theoretical results of the photoionization cross-section (PICS) and asymmetric parameters were obtained from the ionization threshold to 50.0 eV considering all valence orbitals. These calculations were performed using the Padé approximant technique to solve the Lippmann-Schwinger equation at the static-exchange (SE) and static-exchange-polarization (SEP) levels of approximation. Comparisons are also made with the experimental and theoretical data available in the literature. We report, for the first time, experimental ionization efficiency, neutral decay cross-sections, theoretical photoionization cross-sections for each valence orbital, and several asymmetry parameters. In general, the results are consistent and in good agreement with the available data.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"254-265"},"PeriodicalIF":3.7,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123551/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144200234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0