The Journal of Physical Chemistry B最新文献

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31

Subhajit Sarkar, Saikat Dhibar and Biman Jana*,

引用次数: 0

What Is a Good Simulant for Plutonium(III) in Molten Chloride Salts? 熔融氯盐中钚（III）的良好模拟物是什么？

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31 Epub Date: 2025-07-22 DOI: 10.1021/acs.jpcb.5c03702

Kateryna Goloviznina, Mathieu Salanne

{"title":"What Is a Good Simulant for Plutonium(III) in Molten Chloride Salts?","authors":"Kateryna Goloviznina, Mathieu Salanne","doi":"10.1021/acs.jpcb.5c03702","DOIUrl":"10.1021/acs.jpcb.5c03702","url":null,"abstract":"Despite the importance of plutonium compounds in the nuclear energy industry, their properties have rarely been studied directly. This is due to the artificial character as well as the high radioactivity level of this element. Instead, simulants with close physicochemical properties are used, such as cerium(IV) or thorium(IV), for oxide fuel properties. Under the molten chloride salt reactor conditions, Pu, Ce, and Th, respectively, are at the +III, +III, and +IV oxidation states, so that Ce(III) is generally favored. Our work analyzes the relevance of this choice based on quantum chemistry calculations and molecular dynamics (MD) simulations. Using density functional theory, we first demonstrate that among the lanthanide series, the neodymium(III) cation has the most similar interaction with chloride anions when compared to the ones involving Pu(III). Then, we compare the physical and thermodynamic properties as well as the local structure of NaCl-NdCl3, NaCl-CeCl3, and NaCl-PuCl3 mixtures close to the eutectic composition that could be used as nuclear fuel using MD simulations. For all the elements, a polarizable force field obtained using the same procedure is used. The results confirm Nd(III) as the best choice to simulate the properties of Pu(III) with the greatest accuracy, and they allow the estimation of the error made when using Ce(III) instead.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"7826-7830"},"PeriodicalIF":2.9,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144688333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31

Alexander E. Khudozhitkov, Peter Stange, Alexander G. Stepanov, Daniel Schröder, Daniel Rauber, Frederik Philippi, Daniil I. Kolokolov* and Ralf Ludwig*,

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IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31

Xiangxi Zhang, Feng Jin, Xintong Li, Jun Wang, Qing Zhou* and LingminYi*,

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IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31

Rajamanickam Murugan, and , Victor Muñoz*,

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IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31

Anna Luisa Upterworth, and , Daniel Sebastiani*,

引用次数: 0

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31

Charles L. Brooks III*,

引用次数: 0

Nonconventional Luminescence of Halogenated Silanes: Mechanistic Insight. 卤化硅烷的非常规发光：机理洞察。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31 Epub Date: 2025-07-18 DOI: 10.1021/acs.jpcb.5c03897

Xiangxi Zhang, Feng Jin, Xintong Li, Jun Wang, Qing Zhou, LingminYi

{"title":"Nonconventional Luminescence of Halogenated Silanes: Mechanistic Insight.","authors":"Xiangxi Zhang, Feng Jin, Xintong Li, Jun Wang, Qing Zhou, LingminYi","doi":"10.1021/acs.jpcb.5c03897","DOIUrl":"10.1021/acs.jpcb.5c03897","url":null,"abstract":"In this study, the luminescence properties and emission mechanisms of five halogenated silanes, hexamethyldisiloxane (HT), chloromethylsilane (CT), iodomethylsilane (IT), chlorosilane (CS), and 1H,1H,2H,2H-perfluorooctyltrimethoxysilane (FS) are systematically investigated. The effects of halogen type, substitution position, and temperature on luminescence efficiency, Stokes shift, and phosphorescence lifetime are elucidated through fluorescence, phosphorescence analysis, and theoretical calculations (at room temperature and 77 K). The results revealed that CS exhibits excellent fluorescence emission at 365 nm and significantly prolonged low-temperature phosphorescence lifetime due to its reduced nonradiative transitions and minimized excited-state energy dissipation. IT exhibited enhanced phosphorescence under liquid nitrogen, which can be attributed to the heavy-atom effect of the iodine atom and strong spin-orbit coupling. The Stokes shift analysis of excitation-emission spectra demonstrated that the energy gap between the excited and ground states can be reduced by the substituted halogen atoms. Moreover, CS displays the smallest shift among the five halogenated silanes, and its maximum emission wavelength is red-shifted with induced temperature, reflecting increased energy dissipation. The electron-hole distribution analysis confirms that halogens regulate luminescence efficiency by modulating electron transfer pathways (from high-electronegativity atoms to low-electronegativity regions) and spin-coupling strength. This work not only enriches the understanding of nonconventional luminescence in pure liquids but also provides theoretical foundations for the design of high-performance silicon-based optoelectronic materials.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"7852-7860"},"PeriodicalIF":2.9,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144657824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

In Silico Design of High-Affinity gp100 Antigenic Mimotopes for Targeting Melanoma. 针对黑色素瘤的高亲和力gp100抗原模位的芯片设计。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31 Epub Date: 2025-07-22 DOI: 10.1021/acs.jpcb.5c01507

Rui Ye, Yuxuan Yang, Kevin C Chan, Dong Zhang, Ruhong Zhou

{"title":"In Silico Design of High-Affinity gp100 Antigenic Mimotopes for Targeting Melanoma.","authors":"Rui Ye, Yuxuan Yang, Kevin C Chan, Dong Zhang, Ruhong Zhou","doi":"10.1021/acs.jpcb.5c01507","DOIUrl":"10.1021/acs.jpcb.5c01507","url":null,"abstract":"Human CD8+ cytotoxic T lymphocytes (CTLs) induce melanoma regression by utilizing T-cell receptors (TCRs) to recognize tumor-specific epitopes. One such epitope, gp100280-288(288 V) (YLEPGPVTV), is presented by human leukocyte antigen (HLA)-A*02:01 molecules. Computational approaches, particularly the predictions on peptide-HLA (pHLA) and TCR-pHLA binding affinities, are complementary to experimental approaches in guiding further optimization and design of the gp100280-288(288 V) peptide (mimotopes) for enhanced antitumor responses. Here, with all-atom molecular dynamics (MD) simulations and free energy perturbation (FEP) methods, we designed a series of potential mimotopes through in silico mutagenesis studies of gp100280-288(288 V) utilizing the latest affinity-matured TCR structure. Our results showed that E3I and E3L mutants increased HLA binding without affecting TCR binding, indicating their potential as epitope candidates. Conversely, the E3A and E3V mutations improved peptide-HLA binding but weakened the TCR-pHLA binding affinity. In-depth structural analysis revealed that insufficient occupancy of the HLA pocket by residue 3 in the E3A and E3V mutants would induce a twisted peptide conformation at positions 4 to 6, disrupting the interaction between TCR and pHLA. Therefore, it is crucial to consider the impact of single-residue mutations that alter peptide conformation on TCR binding when designing effective antigenic mimotopes. Furthermore, the E3I+V7L and E3L+V7L double mutants are also found to produce favorable binding affinity changes similar to those of the E3I and E3L mutants, suggesting their potential as advantageous mimotope candidates. Our work provides structural insights for the rational design of favorable gp100 mimotopes and may contribute to developing gp100 epitope-based vaccines.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"7708-7718"},"PeriodicalIF":2.9,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144681683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Autobiography of Charles L. Brooks III. 查尔斯·布鲁克斯三世自传。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-07-31 DOI: 10.1021/acs.jpcb.5c04353

Charles L Brooks

引用次数: 0