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Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions 不同水分条件下烟煤分子模型的构建及其氧气吸附特性
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-09-04 DOI: 10.1080/08927022.2024.2397466
Yu Wu, Chang Guo, Rongshan Nie, Xiangliang Zhang, Yuxin Ye, Xiaoyu Liang
{"title":"Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions","authors":"Yu Wu, Chang Guo, Rongshan Nie, Xiangliang Zhang, Yuxin Ye, Xiaoyu Liang","doi":"10.1080/08927022.2024.2397466","DOIUrl":"https://doi.org/10.1080/08927022.2024.2397466","url":null,"abstract":"To investigate the oxygen adsorption characteristics of coal with different moisture contents, a molecular model of bituminous coal from Datong coalfield was constructed based on 13C-NMR and XPS an...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219130","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
The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?* 五倍子磷酸盐苜蓿石--用于环境修复的前景广阔的吸附剂......？
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-30 DOI: 10.1080/08927022.2024.2396088
Michael Fischer
{"title":"The gallophosphate cloverite – A promising adsorbent for environmental remediation … ?*","authors":"Michael Fischer","doi":"10.1080/08927022.2024.2396088","DOIUrl":"https://doi.org/10.1080/08927022.2024.2396088","url":null,"abstract":"Several recent molecular simulation studies proposed the gallophosphate zeotype cloverite, or cloverite-type materials, as promising adsorbents for the removal of various contaminants from water. T...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219079","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
Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations 混合金属金属有机框架作为 H2 吸附剂的理论研究：GCMC 和 DFT 模拟的启示
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-30 DOI: 10.1080/08927022.2024.2395569
Tuǧçe Gökdemir, Yeliz Gurdal
{"title":"Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations","authors":"Tuǧçe Gökdemir, Yeliz Gurdal","doi":"10.1080/08927022.2024.2395569","DOIUrl":"https://doi.org/10.1080/08927022.2024.2395569","url":null,"abstract":"Molecular hydrogen (H2) is a renewable energy carrier, however, its practical applications are limited due to the challenges of developing safe and efficient H2 storage devices. Metal Organic Frame...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219134","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
Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles 预测壳聚糖-银纳米粒子相互作用的分子动力学量子场模型
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-26 DOI: 10.1080/08927022.2024.2391940
Mario Pérez-Álvarez, Francisco Javier Sánchez-Ruíz, Héctor Domínguez, Luis Vicente-Hinestroza, Javier Illescas, Sonia Martínez-Gallegos
{"title":"Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles","authors":"Mario Pérez-Álvarez, Francisco Javier Sánchez-Ruíz, Héctor Domínguez, Luis Vicente-Hinestroza, Javier Illescas, Sonia Martínez-Gallegos","doi":"10.1080/08927022.2024.2391940","DOIUrl":"https://doi.org/10.1080/08927022.2024.2391940","url":null,"abstract":"In this work, a composite material between chitosan and silver oxide nanoparticles (Ag2NPs) was developed. The universal force field option in the Materials Studio® software was applied to the mode...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219131","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
Combined electroosmotic and pressure driven flow through soft nanochannel grafted with partially ion-penetrable polyelectrolyte layers 通过接枝了部分离子穿透性聚电解质层的软纳米通道的电渗和压力驱动复合流
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-23 DOI: 10.1080/08927022.2024.2388788
Deepak Kumar, Bhanuman Barman
{"title":"Combined electroosmotic and pressure driven flow through soft nanochannel grafted with partially ion-penetrable polyelectrolyte layers","authors":"Deepak Kumar, Bhanuman Barman","doi":"10.1080/08927022.2024.2388788","DOIUrl":"https://doi.org/10.1080/08927022.2024.2388788","url":null,"abstract":"This study explores the coupled effects of pressure-driven and electroosmotic flows in a soft nanochannel filled with non-Newtonian ionised liquid, where the inner walls are coated with a polymer l...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219132","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
Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses 利用超碱团簇设计新型烷化物：非线性光学响应的 Ab initio 见解
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-22 DOI: 10.1080/08927022.2024.2390948
Harshita Srivastava, Ambrish Kumar Srivastava
{"title":"Engineering novel alkalides with superalkali clusters: Ab initio insights into nonlinear optical responses","authors":"Harshita Srivastava, Ambrish Kumar Srivastava","doi":"10.1080/08927022.2024.2390948","DOIUrl":"https://doi.org/10.1080/08927022.2024.2390948","url":null,"abstract":"We designed novel alkalides such as FLi2-M-OLi3 and FLi2-M-NLi4 (M = Li, Na, K), along with OLi3-M-NLi4 (M = Li, Na) by interacting alkali metal atoms with heterogeneous superalkali clusters in ani...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219133","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
Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation 发现潜在的 1,2,4-三唑衍生物作为乳腺癌芳香化酶抑制剂：药效学建模、虚拟筛选、对接、ADMET 和 MD 模拟
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-21 DOI: 10.1080/08927022.2024.2390950
Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra
{"title":"Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation","authors":"Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra","doi":"10.1080/08927022.2024.2390950","DOIUrl":"https://doi.org/10.1080/08927022.2024.2390950","url":null,"abstract":"Hormone receptor (HR)-positive breast cancer represents tumours that express estrogen and/or progesterone enzymes, which play a crucial role in the growth and proliferation of breast cancer cells. ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227283","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
Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase 针对尼帕病毒 RNA 依赖性 RNA 聚合酶的雷米替韦、法非拉韦、利巴韦林及其磷酸衍生物的计算研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-13 DOI: 10.1080/08927022.2024.2387797
Vishal S. Patil, Sanjay H. Deshpande, Darasaguppe R. Harish, Pukar Khanal, Jameel M. Abduljalil, Subarna Roy
{"title":"Computational investigation of remdesivir, favipiravir, ribavirin, and their phosphate derivatives against Nipah virus RNA-dependent RNA polymerase","authors":"Vishal S. Patil, Sanjay H. Deshpande, Darasaguppe R. Harish, Pukar Khanal, Jameel M. Abduljalil, Subarna Roy","doi":"10.1080/08927022.2024.2387797","DOIUrl":"https://doi.org/10.1080/08927022.2024.2387797","url":null,"abstract":"Outbreaks of human Nipah virus (NiV) cases have recently been reported in several countries. With a mortality rate of around 80% and no known therapy, there is an urgent need to test existing antiv...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142219136","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
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study 利用一些杂原子装饰的石墨碳氮化合物纳米片去除元素铝及其离子：一项 DFT 研究
IF 2.1 4区 化学
Molecular Simulation Pub Date : 2024-08-12 DOI: 10.1080/08927022.2024.2383719
Naghmeh Ali Kahi, Soudabeh Rezaei
{"title":"The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study","authors":"Naghmeh Ali Kahi, Soudabeh Rezaei","doi":"10.1080/08927022.2024.2383719","DOIUrl":"https://doi.org/10.1080/08927022.2024.2383719","url":null,"abstract":"In this work, we have investigated the possibility of adsorption and removal of both metallic aluminium (Al (0)) and Al (III) ions from the environment by applying some heteroatom-doped graphitic c...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227284","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
Effects of grain size and zirconium concentration on mechanical properties of nanocrystalline copper grain boundary doping 晶粒尺寸和锆浓度对纳米晶铜晶界掺杂机械特性的影响
IF 1.9 4区 化学
Molecular Simulation Pub Date : 2024-08-09 DOI: 10.1080/08927022.2024.2387876
Cheng-Da Wu, Hung-Yuan Chen, Meng-Hao Kuo
{"title":"Effects of grain size and zirconium concentration on mechanical properties of nanocrystalline copper grain boundary doping","authors":"Cheng-Da Wu, Hung-Yuan Chen, Meng-Hao Kuo","doi":"10.1080/08927022.2024.2387876","DOIUrl":"https://doi.org/10.1080/08927022.2024.2387876","url":null,"abstract":"","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925391","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
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