{"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}
Md. Mustakim Hayder, Tamanna M. Moumita, Shahereen Chowdhury, K. A. Rahman
{"title":"Effective electronic properties and coupling for two-temperature model-molecular dynamics simulation of ultrafast laser ablation of nickel","authors":"Md. Mustakim Hayder, Tamanna M. Moumita, Shahereen Chowdhury, K. A. Rahman","doi":"10.1080/08927022.2024.2385499","DOIUrl":"https://doi.org/10.1080/08927022.2024.2385499","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":"141923603","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}
{"title":"Elucidating the conformational change of dengue envelope protein using the Markov state model","authors":"Dwaipayan Chaudhuri, Satyabrata Majumder, Joyeeta Datta, Kalyan Giri","doi":"10.1080/08927022.2024.2387126","DOIUrl":"https://doi.org/10.1080/08927022.2024.2387126","url":null,"abstract":"Dengue virus, an arbovirus of genus flavivirus, is one of the most prevalent infectious disease causing organisms in the tropical environment leading to numerous deaths every year. The envelope pro...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141933561","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}
{"title":"A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets","authors":"Y. Keramati, R. Ansari, S. Haghighi, M. Eghbalian","doi":"10.1080/08927022.2024.2383723","DOIUrl":"https://doi.org/10.1080/08927022.2024.2383723","url":null,"abstract":"Molecular dynamics (MD) simulations have been performed to determine the reinforcing role of two-dimensional (2D) nanosheets on Young’s and shear moduli of nanosheet-strengthened polylactic acid (P...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141933562","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}
{"title":"Laser powder bed fusion sintering mechanism of phenolic resin investigated by ReaxFF molecular dynamics simulations","authors":"Shuai Guo, Jian Li, Haiyu Zhang, Wen Zhao, Li Zou","doi":"10.1080/08927022.2024.2383725","DOIUrl":"https://doi.org/10.1080/08927022.2024.2383725","url":null,"abstract":"This study presents an innovative approach utilising molecular dynamics simulations to elucidate the polymerisation and neck formation mechanisms of phenolic resin during laser powder bed fusion (L...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141882350","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}
Partho Kundu, Puja Rani Paul, Apurba Sarker, Ishat Raihan Jamil, Mohammad Nasim Hasan
{"title":"Molecular dynamics simulation of alloying characteristics of Al–Mg nanoparticles under different process heating conditions","authors":"Partho Kundu, Puja Rani Paul, Apurba Sarker, Ishat Raihan Jamil, Mohammad Nasim Hasan","doi":"10.1080/08927022.2024.2381583","DOIUrl":"https://doi.org/10.1080/08927022.2024.2381583","url":null,"abstract":"The effect of thermal process parameters on the alloying of Al–10Mg (wt%) system has been studied in molecular dynamics approach. Five distinct values of heating rate have been considered for Al an...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141933601","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}
{"title":"Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast","authors":"Biswajit Naik, Dhaneswar Prusty","doi":"10.1080/08927022.2024.2380031","DOIUrl":"https://doi.org/10.1080/08927022.2024.2380031","url":null,"abstract":"Plasmodium falciparum exclusively harbours a non-photosynthetic plastid-like organelle called ‘apicoplast,’ crucial for survival. The apicoplast genome resembles chloroplasts, albeit much reduced a...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777136","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}
{"title":"Molecular simulation study on the adsorption and storage behavior of CO2 in different matrix components of shale","authors":"Xudi Wu, Wei Liu, Shuoran Fu, Jian Ma, Jingyu Cao, Xiongfei Wang, Baolun Niu, Xiaopeng Lai","doi":"10.1080/08927022.2024.2380750","DOIUrl":"https://doi.org/10.1080/08927022.2024.2380750","url":null,"abstract":"This study investigates the adsorption and storage behaviour of CO2 in the different matrix components of shale based on a molecular simulation method. First, based on the Grand Canonical Monte Car...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141777135","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}
Jayraj P. Anadani, Kamal G. Soni, S. B. Pillai, P. Jha, K. N. Lad
{"title":"Impact of atomic packing and electronic structure on icosahedral short-range order and glass-forming ability of Zr–Cu metallic glasses","authors":"Jayraj P. Anadani, Kamal G. Soni, S. B. Pillai, P. Jha, K. N. Lad","doi":"10.1080/08927022.2024.2382308","DOIUrl":"https://doi.org/10.1080/08927022.2024.2382308","url":null,"abstract":"","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141805125","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}