Pub Date : 2024-03-25DOI: 10.1080/00319104.2024.2333956
M.Thamila Dayani, A.W.T.D. Ambagaspitiya, Sanka N. Atapattu, Thiloka C. Ariyasena
Abraham’s solvation parameter model was employed as a Quantitative-Structure Property Relationship in the present study to define safrole descriptor values. Safrole has applications in a wide range...
{"title":"Determination of experimental solute descriptor values for safrole by liquid-liquid partitioning and gas chromatography","authors":"M.Thamila Dayani, A.W.T.D. Ambagaspitiya, Sanka N. Atapattu, Thiloka C. Ariyasena","doi":"10.1080/00319104.2024.2333956","DOIUrl":"https://doi.org/10.1080/00319104.2024.2333956","url":null,"abstract":"Abraham’s solvation parameter model was employed as a Quantitative-Structure Property Relationship in the present study to define safrole descriptor values. Safrole has applications in a wide range...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"32 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140300646","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}
Pub Date : 2024-03-25DOI: 10.1080/00319104.2024.2333957
B. Meenakshi, E. Ramanjaneyulu, P. Bharath, M. Gowri Sankar, D. Ramachandran
Densities (ρ), speeds of sound (u), and viscosities (η) for three binary mixtures of 4-Hydroxy-4-methyl-pentan-2-one with 3-amino-propan-1-ol, 2-amino-2-methyl-propan-1-ol, and 1-amino propan-2-ol ...
{"title":"FT-IR studies and excess thermodynamic properties of binary mixtures at various temperatures and correlation with the Jouyban–Acree model","authors":"B. Meenakshi, E. Ramanjaneyulu, P. Bharath, M. Gowri Sankar, D. Ramachandran","doi":"10.1080/00319104.2024.2333957","DOIUrl":"https://doi.org/10.1080/00319104.2024.2333957","url":null,"abstract":"Densities (ρ), speeds of sound (u), and viscosities (η) for three binary mixtures of 4-Hydroxy-4-methyl-pentan-2-one with 3-amino-propan-1-ol, 2-amino-2-methyl-propan-1-ol, and 1-amino propan-2-ol ...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"86 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140300527","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}
Pub Date : 2024-03-25DOI: 10.1080/00319104.2024.2333958
B. Meenakshi, E. Ramanjaneyulu, P. Bharath, M. Gowrisankar, D. Ramachandran
Densities (ρ), speeds of sound (u), and viscosities (η) for three binary mixtures of allyl alcohol with 3-amino-propan-1-ol, 2-amino-2-methyl-propan-1-ol (aminomethyl propanol), and 1-amino propan-...
{"title":"Study on the molecular interactions of binary mixtures of allyl alcohol and amino-alcohol solvents through thermodynamic properties and FT-IR spectra and correlation with the Jouyban–Acree model","authors":"B. Meenakshi, E. Ramanjaneyulu, P. Bharath, M. Gowrisankar, D. Ramachandran","doi":"10.1080/00319104.2024.2333958","DOIUrl":"https://doi.org/10.1080/00319104.2024.2333958","url":null,"abstract":"Densities (ρ), speeds of sound (u), and viscosities (η) for three binary mixtures of allyl alcohol with 3-amino-propan-1-ol, 2-amino-2-methyl-propan-1-ol (aminomethyl propanol), and 1-amino propan-...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"70 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140300619","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}
Pub Date : 2024-03-18DOI: 10.1080/00319104.2024.2331254
Nipun Chandrasiri, L. L. K. Perera, Sanka N. Atapattu, Thiloka C. Ariyasena
In this study, methyl 3-nitrobenzoate, a popular compound used to protect crops and in the textile industry, was studied using liquid–liquid partitioning and gas chromatography and the Abraham solv...
{"title":"Determination of experimental solute descriptor values for methyl 3-nitrobenzoate by liquid–liquid partitioning and gas chromatography","authors":"Nipun Chandrasiri, L. L. K. Perera, Sanka N. Atapattu, Thiloka C. Ariyasena","doi":"10.1080/00319104.2024.2331254","DOIUrl":"https://doi.org/10.1080/00319104.2024.2331254","url":null,"abstract":"In this study, methyl 3-nitrobenzoate, a popular compound used to protect crops and in the textile industry, was studied using liquid–liquid partitioning and gas chromatography and the Abraham solv...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"140 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140147629","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}
Pub Date : 2024-03-07DOI: 10.1080/00319104.2024.2326118
Claudio Amovilli
A self-consistent field method based on a density matrix functional theory scheme is presented to compute the potential energy curve of the hydrogen molecule. A functional to recover the so-called ...
本文提出了一种基于密度矩阵函数理论方案的自洽场方法，用于计算氢分子的势能曲线。恢复所谓的"...
{"title":"Forcing broken symmetry to recover static electronic correlation: the H2 molecule test case","authors":"Claudio Amovilli","doi":"10.1080/00319104.2024.2326118","DOIUrl":"https://doi.org/10.1080/00319104.2024.2326118","url":null,"abstract":"A self-consistent field method based on a density matrix functional theory scheme is presented to compute the potential energy curve of the hydrogen molecule. A functional to recover the so-called ...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"131 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140071206","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}
The densities ρ of binary mixtures of 2-(dimethylamino)ethanol and 2-diethylaminoethanol with pyridine were measured over the entire concentration range at 293.15, 303.15 and 313.15 K. The values o...
在 293.15、303.15 和 313.15 K 的整个浓度范围内测量了 2-(二甲基氨基)乙醇和 2-二乙氨基乙醇与吡啶的二元混合物的密度 ρ。
{"title":"Densities and volumetric properties of pyridine with 2-dimethylaminoethanol and 2-diethylaminoethanol at temperatures from 293.15 to 313.15 K","authors":"Narendra Nath, Anjali Awasthi, Swati Dwivedi, Vaibhav Sharma, Aashees Awasthi","doi":"10.1080/00319104.2024.2326108","DOIUrl":"https://doi.org/10.1080/00319104.2024.2326108","url":null,"abstract":"The densities ρ of binary mixtures of 2-(dimethylamino)ethanol and 2-diethylaminoethanol with pyridine were measured over the entire concentration range at 293.15, 303.15 and 313.15 K. The values o...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"122 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140071210","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}
Pub Date : 2024-03-06DOI: 10.1080/00319104.2024.2325119
M. I. Babalola, Omamoke O. E. Enaroseha, C. A. Ejelonu, E. Aigbekaen, I. Otete, S.A. Ekong, O. P. Osuhor, S. O. Ebuwa, B. E. Iyorzor
Using the first-principles density functional theory calculations, we examined the effect of uniaxial strain on the electronic and magnetic properties of full-Heusler alloy N2SrRb. Our results show...
{"title":"Effect of uniaxial strain on the electronic and magnetic properties of N2SrRb: a DFT study","authors":"M. I. Babalola, Omamoke O. E. Enaroseha, C. A. Ejelonu, E. Aigbekaen, I. Otete, S.A. Ekong, O. P. Osuhor, S. O. Ebuwa, B. E. Iyorzor","doi":"10.1080/00319104.2024.2325119","DOIUrl":"https://doi.org/10.1080/00319104.2024.2325119","url":null,"abstract":"Using the first-principles density functional theory calculations, we examined the effect of uniaxial strain on the electronic and magnetic properties of full-Heusler alloy N2SrRb. Our results show...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"254 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140044415","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}
Pub Date : 2024-03-04DOI: 10.1080/00319104.2024.2324449
Yiming Lei, Xianbao Duan, Lu Cai
Thiophene polymers have been widely used to selectively disperse semiconducting single-walled carbon nanotubes (sc-SWNTs). Important questions concern the influence of the solvent on the adsorbabil...
{"title":"Electrical property-selective noncovalent dispersion of carbon nanotubes by poly(perylene diimide-thiophene): a molecular dynamics study","authors":"Yiming Lei, Xianbao Duan, Lu Cai","doi":"10.1080/00319104.2024.2324449","DOIUrl":"https://doi.org/10.1080/00319104.2024.2324449","url":null,"abstract":"Thiophene polymers have been widely used to selectively disperse semiconducting single-walled carbon nanotubes (sc-SWNTs). Important questions concern the influence of the solvent on the adsorbabil...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"5 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140037189","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}
Pub Date : 2024-02-25DOI: 10.1080/00319104.2024.2321623
Alexander S. Bobkov, Yuliya A. Orlyuk, Olesya P. Vitovskaya, Nadezhda M. Vitkovskaya
Theoretical modelling of N-methylpyrrolidone (NMP) solutions, using a polarisable continuum model (IEFPCM), has been carried out with the aim to find the optimal value of a model parameter, a so-ca...
{"title":"Parameterization of the IEF PCM model for calculating solvation energies in N-methylpyrrolidone solution","authors":"Alexander S. Bobkov, Yuliya A. Orlyuk, Olesya P. Vitovskaya, Nadezhda M. Vitkovskaya","doi":"10.1080/00319104.2024.2321623","DOIUrl":"https://doi.org/10.1080/00319104.2024.2321623","url":null,"abstract":"Theoretical modelling of N-methylpyrrolidone (NMP) solutions, using a polarisable continuum model (IEFPCM), has been carried out with the aim to find the optimal value of a model parameter, a so-ca...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"30 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139981073","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}
Pub Date : 2024-02-14DOI: 10.1080/00319104.2024.2310510
E. Ramanjaneyulu, Shaik Mubeena, Meenakshi B, M. Gowri Sankar, Ramachandran D
Excess molar volume, excess isentropic compressibility, deviation in viscosity and excess Gibbs free energy for activation of viscous flow for binary mixtures of allyl alcohol (AA) with 2-methyl-2-...
{"title":"Study on the molecular interactions of binary mixtures of allyl alcohol with isomeric amyl alcohol solvents through thermodynamic properties and FT-IR spectra and correlation with the Jouyban–Acree model","authors":"E. Ramanjaneyulu, Shaik Mubeena, Meenakshi B, M. Gowri Sankar, Ramachandran D","doi":"10.1080/00319104.2024.2310510","DOIUrl":"https://doi.org/10.1080/00319104.2024.2310510","url":null,"abstract":"Excess molar volume, excess isentropic compressibility, deviation in viscosity and excess Gibbs free energy for activation of viscous flow for binary mixtures of allyl alcohol (AA) with 2-methyl-2-...","PeriodicalId":20094,"journal":{"name":"Physics and Chemistry of Liquids","volume":"86 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139764568","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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