Molecular Physics最新文献_第7页

Empirical rovibrational energy levels for carbonyl sulphide 羰基硫化物的经验旋转振动能级

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Molecular Physics Pub Date : 2023-11-09 DOI: 10.1080/00268976.2023.2279694

Even Xu, Jonathan Tennyson

引用次数: 0

Phase partitioning nature, interaction forces and thermodynamic parameters of triton X-100 and bovine serum albumin mixture: impacts of the composition of Na-salt triton X-100与牛血清白蛋白混合物的相分配性质、相互作用力和热力学参数:钠盐组成的影响

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Molecular Physics Pub Date : 2023-11-08 DOI: 10.1080/00268976.2023.2277823

Aysha Bente Akbor, Md. Rafikul Islam, Aboud Ahmed Awadh Bahajjaj, K. M. Anis-Ul-Haque, Md Abdul Goni, Md. Anamul Hoque, D. M. Shafiqul Islam

{"title":"Phase partitioning nature, interaction forces and thermodynamic parameters of triton X-100 and bovine serum albumin mixture: impacts of the composition of Na-salt","authors":"Aysha Bente Akbor, Md. Rafikul Islam, Aboud Ahmed Awadh Bahajjaj, K. M. Anis-Ul-Haque, Md Abdul Goni, Md. Anamul Hoque, D. M. Shafiqul Islam","doi":"10.1080/00268976.2023.2277823","DOIUrl":"https://doi.org/10.1080/00268976.2023.2277823","url":null,"abstract":"AbstractHerein, the assessment of interactions between a non-ionic surfactant (NIS) triton X-100 (TNX-100) and a globular protein bovine serum albumin (BSA) was explored through the determination of clouding nature in aqueous solution of sodium salts (Na-salts). Sodium chloride (NaCl), sodium acetate (NaOAc), sodium carbonate (Na2CO3), sodium oxalate (Na2Oxal), sodium sulphate (Na2SO4), and sodium phosphate (Na3PO4) have been chosen to assess their impacts on the clouding nature of TNX-100 + BSA mixture. The estimated cloud point (CP) values were noticed to be lowered with the enhancement of [Na-salts]. The lessening of CP values has been explained by the salting out effect of anions. The calculated standard Gibbs free energy change (ΔGco) was positive at all examined conditions which illustrates the nonspontaneity of phase change. The standard enthalpy (ΔHco) and entropy (ΔSco) changes exhibited negative values at low contents of aq. Na-salts and positive values at high aq. Na-salts content. These consequences illustrate the presence of electrostatic interactions at low Na-salts concentration and hydrophobic interactions at high Na-salts concentration. Furthermore, enthalpy-entropy parameters were successfully computed and explained with proper clarification.KEYWORDS: Triton X-100bovine serum albuminclouding naturethermodynamicssodium salts Disclosure statementNo potential conflict of interest was reported by the authors.Additional informationFundingThis work was funded by the Researchers Supporting Project Number (RSPD2023R763) King Saud University, Riyadh, Saudi Arabia.","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"6 9","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135390925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line 混合甲烷+丙烷水合物在三相平衡线上的解离焓

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Molecular Physics Pub Date : 2023-11-08 DOI: 10.1080/00268976.2023.2276904

Stephan Mohr, Rémi Pétuya, Ioannis N. Tsimpanogiannis

引用次数: 0

Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ↔ imide forms of articaine: a computational perspective on prototropic tautomerism 对氨↔亚胺形式的articaine的振动(FT-IR)、电子(UV-Vis)、热力学和NBO分析:原生互变异构的计算视角

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Molecular Physics Pub Date : 2023-11-08 DOI: 10.1080/00268976.2023.2279261

Sümeyya Serin, Öznur Doğan Ulu

{"title":"Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ↔ imide forms of articaine: a computational perspective on prototropic tautomerism","authors":"Sümeyya Serin, Öznur Doğan Ulu","doi":"10.1080/00268976.2023.2279261","DOIUrl":"https://doi.org/10.1080/00268976.2023.2279261","url":null,"abstract":"AbstractHerein, the molecular structures of amide ↔ imide tautomers of articaine (ART) were computationally investigated at the DFT/B3LYP/6–311++G (d,p) methodology. Experimental FT-IR and UV-Vis characterisation results of ART were compared with the theoretical results of amide (ART-A) and imide (ART-I) forms. Thermodynamic parameters computed for each phase revealed that the amide tautomer of ART was preferred with energy values in the range of 11.9–13.8 kcal/mol. The modification in surface properties as a function of prototropic tautomerism in the ART molecule was studied by electrostatic surface properties (ESP) analysis. Frontier molecular orbital (FMO), natural bond orbital (NBO), and nonlinear optical (NLO) analyses were performed. It is revealed that energy gap values of the ART-I (4.670–4.738 eV) for each phase are slightly higher than those of the corresponding phases in the ART-A (4.515–4.586 eV). Therefore, it can be concluded that the imide form exhibits lower chemical reactivity compared to the amide form. Regarding NLO characteristics, dipole moment (μtot), mean polarisability (αtot), and mean first-order hyperpolarisability (βtot) values of tautomers have been reported. It was determined that the βtot values computed for ART-A (0.653 × 10−30 esu) and ART-I (0.710 × 10−30 esu) were approximately twice the value of the standard urea.KEYWORDS: Prototropic tautomerismArticaineReactivityDFTNBO analysis AcknowledgementThe numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe datasets generated during and/or analysed the current study are available from the corresponding author on reasonable request.","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"95 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135341890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Occurrence state and nuclear magnetic resonance relaxation characteristics of confined water in quartz nanopores 石英纳米孔中承压水赋存状态及核磁共振弛豫特征

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Molecular Physics Pub Date : 2023-11-06 DOI: 10.1080/00268976.2023.2274964

Qing Sun, Yansong Gu, Zhiyang Xie, Leyang Yu, Xinmin Ge, Wenjing Fang, Bing Liu

{"title":"Occurrence state and nuclear magnetic resonance relaxation characteristics of confined water in quartz nanopores","authors":"Qing Sun, Yansong Gu, Zhiyang Xie, Leyang Yu, Xinmin Ge, Wenjing Fang, Bing Liu","doi":"10.1080/00268976.2023.2274964","DOIUrl":"https://doi.org/10.1080/00268976.2023.2274964","url":null,"abstract":"AbstractWater in the shale obstructs the enrichment and transportation of shale gas, so it is crucial to identify the occurrence mechanism of water in shale. In this work, molecular dynamics (MD) simulation had been performed to explore the occurrence state, dynamic characteristics, and nuclear magnetic resonance (NMR) relaxation properties of confined water in shale inorganic nanopores (quartz). The results show that the number of adsorbed layers, diffusion coefficients (D) and rotational correlation time (τc) of water in quartz pores are strongly influenced by pore width (H). Layer analysis of water held in confinement indicates that the D value increases and the τc value decreases as the water approaches the centre of the pore. Furthermore, varying occurrence states lead to different NMR relaxation mechanisms. With the increase of H, the transverse relaxation time of adsorbed water is basically stable at 10−1 s. Finally, an exponential formula for evaluating pore size distribution is established. The total thickness of the water layer with the ratio of the intramolecular relaxation rate to the total relaxation rate less than 40% is defined as the thickness of the adsorbed water film.KEYWORDS: Quartz nanopores; confined water; occurrence state; nuclear magnetic resonance AcknowledgementThis research was financially supported by the Natural Science Foundation of Shandong Province (ZR2022MA052), the Independent Innovation Research Program of China University of Petroleum (East China) (22CX03004A), and the National Natural Science Foundation of China (42174142).Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by National Natural Science Foundation of China: [Grant Number 42174142]; Natural Science Foundation of Shandong Province: [Grant Number ZR2022MA052]; the Independent Innovation Research Program of China University of Petroleum (East China): [Grant Number 22CX03004A].","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"17 7","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135684525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Expected values of Sombor indices and their entropy measures for graphene 石墨烯Sombor指数期望值及其熵测度

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Molecular Physics Pub Date : 2023-11-03 DOI: 10.1080/00268976.2023.2276905

M. C. Shanmukha, K. J. Gowtham, A. Usha, K. Julietraja

{"title":"Expected values of Sombor indices and their entropy measures for graphene","authors":"M. C. Shanmukha, K. J. Gowtham, A. Usha, K. Julietraja","doi":"10.1080/00268976.2023.2276905","DOIUrl":"https://doi.org/10.1080/00268976.2023.2276905","url":null,"abstract":"AbstractGraph theory plays a crucial role in various applications of mathematics and applied sciences. One specialised branch of graph theory is mathematical chemistry, which focuses on mathematical modelling and analysing chemical compounds and their properties. In this context, graphs are used to represent the structural and topological features of molecules, enabling chemists to gain insights into chemical reactions and make predictions about molecular properties. Recently, new versions of Sombor indices have been introduced using a geometric approach. This article specifically focuses on entropy-based variations of these Sombor indices, which includes SO, SOred, SOavg, mSO, SO3 and SO4, in the context of graphene sheet. Graphene has gained significant attention in the scientific and technological communities due to its exceptional properties. It finds widespread applications in diverse fields such as nanotechnology, electronics, energy storage, sensors, materials science and optoelectronics. Given the promising applications of graphene, it becomes essential to theoretically analyse its structure. Molecular descriptors play a crucial role, as they are strongly linked to various characteristics of chemical compounds. To better understand the Sombor indices, this article graphically represents their entropy measures.Keywords: Chemical graph theorytopological indicesSombor indicesentropy descriptorsgraphene sheet Disclosure statementNo potential conflict of interest was reported by the author(s).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"13 10","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135818482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

CO ₂ Electrochemical reduction on the two dimensional transition metal coordinated by 2,3,6,7,10,11-triphenylenehexathiol and 2,3,6,7,10,11-triphenylenehexamine, a computational survey 2、3、6、7、10、11-三苯基六硫醇和2、3、6、7、10、11-三苯基配位二维过渡金属的电化学还原研究

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Molecular Physics Pub Date : 2023-11-02 DOI: 10.1080/00268976.2023.2274503

Haoyan Zhang, Lin Cheng, Kai Li, Ying Wang, Zhijian Wu

{"title":"CO <sub>2</sub> Electrochemical reduction on the two dimensional transition metal coordinated by 2,3,6,7,10,11-triphenylenehexathiol and 2,3,6,7,10,11-triphenylenehexamine, a computational survey","authors":"Haoyan Zhang, Lin Cheng, Kai Li, Ying Wang, Zhijian Wu","doi":"10.1080/00268976.2023.2274503","DOIUrl":"https://doi.org/10.1080/00268976.2023.2274503","url":null,"abstract":"AbstractElectrochemical CO2 reduction reaction (CO2RR) provides a feasible technology for alleviating global warming, energy crisis and sustainable energy production. In this work, CO2RR reaction mechanism on TM-THTA (TM = Fe, Co, Ni, Ru, Rh, Pd, THTA is composed by two types of building blocks of 2,3,6,7,10,11-triphenylenehexathiol and 2,3,6,7,10,11-triphenylenehexamine) has been studied by using density functional method. Our study showed that the studied catalysts are stable both thermodynamically and electrochemically. Rh-THTA is a good CO2 reduction catalyst in producing CH4. Pd-THTA is a potential CO2 reduction catalyst in producing HCOOH. Solvent effect plays important role in reaction mechanism. The strong hydrogen evolution reaction in Rh-THTA and Pd-THTA can be refrained by adjusting the pH values of electrolyte. We hope this study could provide a useful way to develop 2D-MOF-based CO2RR electrocatalysts.KEYWORDS: CO2 reduction; two-dimensional metal-organic frameworks; density functional study; reaction mechanism Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work is supported by The National Natural Science Foundation of China (21963009 and 22373097), The Program for Innovative Research Program of Science and Technology at Universities of Inner Mongolia Autonomous Region Team in Universities of Inner Mongolia Autonomous Region (NMGIRT2214), The Local Scientific and Technological Development Plan guided by the Central Government (2021ZY0025), The Grassland Talents Engineering of Inner Mongolia and The Light of West China Program by Chinese Academy of Sciences. The computational time is supported by the computing centre of Changchun Institute of Applied Chemistry.","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"9 24","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135973525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Empirical rovibronic energy levels of C ₃ c3的经验振动能级

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Molecular Physics Pub Date : 2023-11-02 DOI: 10.1080/00268976.2023.2276912

Jonathan Tennyson

引用次数: 0

Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory 近球形介元的向列相:应用近似非共形理论

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Molecular Physics Pub Date : 2023-11-02 DOI: 10.1080/00268976.2023.2276903

A. de J. Ríos-Roldán, J. A. Munguía-Valadez, E. J. Sambriski, J. A. Moreno-Razo

{"title":"Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory","authors":"A. de J. Ríos-Roldán, J. A. Munguía-Valadez, E. J. Sambriski, J. A. Moreno-Razo","doi":"10.1080/00268976.2023.2276903","DOIUrl":"https://doi.org/10.1080/00268976.2023.2276903","url":null,"abstract":"AbstractA coarser model for the Gay-Berne mesogen is developed using the interaction potential from the Approximate Non-Conformal (ANC) theory. The ANC potential contains both repulsive and attractive contributions. We modify intermolecular attractions by conditioning them with a Hess-Su orientation-dependent term. This imparts an anisotropic contribution to the energy of the system. The softness parameter s of the ANC potential is probed to qualitatively identify a threshold capable of sustaining a nematic phase. We construct phase diagrams for each value of s from molecular dynamics simulations and characterise bulk samples to outline phase regions. We find that a softness parameter s∼0.6 or higher supports the emergence of a nematic phase. The stability of the nematic region is enhanced as s→1, corresponding to the conventional Lennard-Jones interaction. The stability of the nematic phase for nearly-spherical mesogens with increasing s leads to a gradual loss in spherical symmetry despite no imposed shape anisotropy. Thus, the energy anisotropy becomes more pronounced and is capable of prompting the emergence of the nematic phase in this model.Keywords: Phase diagramsnematicmesogenanisotropyliquid crystals AcknowledgmentsJAMR gratefully acknowledges the support provided through grants UNAM-DGAPA-PAPIIT IN114721, LANCAD-UNAM-DGTIC-276, and LANCAD-UNAM-DGTIC-247, in addition to the generous computing time provided by the Laboratorio de Supercómputo y Visualización en Paralelo at UAMI (LSVP-UAMI).Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingJMV and AJRR are thankful for the financial support received through a CONACYT graduate fellowship (No. 947695 and 1234731).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"1 11","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135973680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Diffusion limited aggregation, resetting and large deviations of Brownian motion 扩散限制聚集、重置和布朗运动的大偏差

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Molecular Physics Pub Date : 2023-11-01 DOI: 10.1080/00268976.2023.2276906

Uriel Villanueva-Alcalá, José R. Nicolás-Carlock, Denis Boyer

{"title":"Diffusion limited aggregation, resetting and large deviations of Brownian motion","authors":"Uriel Villanueva-Alcalá, José R. Nicolás-Carlock, Denis Boyer","doi":"10.1080/00268976.2023.2276906","DOIUrl":"https://doi.org/10.1080/00268976.2023.2276906","url":null,"abstract":"AbstractModels of fractal growth commonly consider particles diffusing in a medium and that stick irreversibly to the forming aggregate when making contact for the first time. As shown by the well-known diffusion limited aggregation (DLA) model and its generalisations, the fractal dimension is sensitive to the nature of the stochastic motion of the particles. Here, we study the structures formed by finite-lived Brownian particles, i.e. particles constrained to find the aggregate within a prescribed time, and which are removed otherwise. This motion can be modelled by diffusion with stochastic resetting, a class of processes which has been widely studied in recent years. In the short lifetime limit, a very small fraction of the particles manage to reach the aggregate. Hence, growth is controlled by atypical Brownian trajectories, that move nearly in straight line according to a large deviation principle. In d dimensions, the resulting fractal dimension of the aggregate decreases from the DLA value and tends to 1, instead of increasing to d as expected from ballistic aggregation. In the zero lifetime limit one recovers the non-trivial model of ‘aggregation by the tips’ proposed long ago by R. Jullien [J. Phys. A: Math. Gen. 19, 2129 (1986)].KEYWORDS: Brownian motionresetting processesdiffusion limited aggregationlarge deviationsgeometrical optics Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingWe thank Carlos E. López Natarén for technical computer support. We acknowledge support from Consejo Nacional de Ciencia y Tecnología (Ciencia de Frontera 2019 (CONACYT)) [grant number 263958].","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"43 4","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135271721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1