Pub Date : 2024-06-27DOI: 10.1080/08927022.2024.2368139
Mohammed Kareem Azaz, Morteza Rouhani, Hamid Saeidian
The proton affinity (PA) and gas phase basicity values of previously reported cyclic allene series are investigated using high-level quantum chemical calculations. Some of the studied structures po...
{"title":"DFT insights into the basicity of some cyclic allenes","authors":"Mohammed Kareem Azaz, Morteza Rouhani, Hamid Saeidian","doi":"10.1080/08927022.2024.2368139","DOIUrl":"https://doi.org/10.1080/08927022.2024.2368139","url":null,"abstract":"The proton affinity (PA) and gas phase basicity values of previously reported cyclic allene series are investigated using high-level quantum chemical calculations. Some of the studied structures po...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"2018 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141585715","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 : 2024-06-19DOI: 10.1080/08927022.2024.2369218
N. Amigo
Molecular dynamics simulations were conducted to explore nanoindentation-induced martensitic transformation in NiTi shape memory alloys. Three atomic compositions and two indenter sizes were consid...
{"title":"NiTi shape memory alloys under nanoindentation with different atomic compositions","authors":"N. Amigo","doi":"10.1080/08927022.2024.2369218","DOIUrl":"https://doi.org/10.1080/08927022.2024.2369218","url":null,"abstract":"Molecular dynamics simulations were conducted to explore nanoindentation-induced martensitic transformation in NiTi shape memory alloys. Three atomic compositions and two indenter sizes were consid...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"63 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141500784","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 : 2024-05-29DOI: 10.1080/08927022.2024.2359568
Meng Wu, Zhanping You, Dongzhao Jin, Lei Yin, Kai Xin
Asphalt aging is a natural process that causes changes in the properties of asphalt, particularly in asphalt adhesion. Previous studies show that the effect of aging on asphalt adhesion performance...
{"title":"Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes","authors":"Meng Wu, Zhanping You, Dongzhao Jin, Lei Yin, Kai Xin","doi":"10.1080/08927022.2024.2359568","DOIUrl":"https://doi.org/10.1080/08927022.2024.2359568","url":null,"abstract":"Asphalt aging is a natural process that causes changes in the properties of asphalt, particularly in asphalt adhesion. Previous studies show that the effect of aging on asphalt adhesion performance...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"77 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141500793","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 : 2024-05-28DOI: 10.1080/08927022.2024.2356008
Ramin Zakeri
In this numerical research, the proposed mechanism of contraction of an artificial muscle filament with regard to the performance of a natural filament and the possibility of industrial production ...
在这项数值研究中，针对天然肌丝的性能和工业化生产的可能性，提出了人造肌丝的收缩机制。
{"title":"Dissipative particle dynamics simulation of proposed artificial filament contraction mechanism using variable external force inspired by nature","authors":"Ramin Zakeri","doi":"10.1080/08927022.2024.2356008","DOIUrl":"https://doi.org/10.1080/08927022.2024.2356008","url":null,"abstract":"In this numerical research, the proposed mechanism of contraction of an artificial muscle filament with regard to the performance of a natural filament and the possibility of industrial production ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"1 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141522804","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}
Non-linear optical (NLO) parameter of a series of donor–acceptor substituted N-salicylidene-4-benzenesulfonylaniline (SBSA) derivatives with a contrast of first hyperpolarisability has been investi...
{"title":"Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method","authors":"Usha Mandal, Shashanka Shekhar Samanta, Sourav Mandal, Suraj Barman, Hasibul Beg, Ajay Misra","doi":"10.1080/08927022.2024.2355285","DOIUrl":"https://doi.org/10.1080/08927022.2024.2355285","url":null,"abstract":"Non-linear optical (NLO) parameter of a series of donor–acceptor substituted N-salicylidene-4-benzenesulfonylaniline (SBSA) derivatives with a contrast of first hyperpolarisability has been investi...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"54 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141522803","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}
Tuberculosis, one of the most ancient and formidable infectious diseases, primarily arises from the pathogenic bacterium Mycobacterium tuberculosis (Mtb). Phosphoenolpyruvate carboxykinase (Pck), a...
{"title":"Artemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis","authors":"Rajesh Maharjan, Kalpana Gyawali, Arjun Acharya, Madan Khanal, Madhav Prasad Ghimire, Tika Ram Lamichhane","doi":"10.1080/08927022.2024.2346525","DOIUrl":"https://doi.org/10.1080/08927022.2024.2346525","url":null,"abstract":"Tuberculosis, one of the most ancient and formidable infectious diseases, primarily arises from the pathogenic bacterium Mycobacterium tuberculosis (Mtb). Phosphoenolpyruvate carboxykinase (Pck), a...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"20 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140882601","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 : 2024-04-30DOI: 10.1080/08927022.2024.2338606
Dajing Qin, Yong Feng, Lijuan Li
It is known that the bonding strength of the aggregate/cement interface affects the overall durability of concrete. However, whether the modification of ethylene vinyl acetate (EVA) copolymer affec...
{"title":"Molecular dynamics simulation of the interaction between aggregates and calcium silicate hydrate and influence of ethylene vinyl acetate copolymer modifier","authors":"Dajing Qin, Yong Feng, Lijuan Li","doi":"10.1080/08927022.2024.2338606","DOIUrl":"https://doi.org/10.1080/08927022.2024.2338606","url":null,"abstract":"It is known that the bonding strength of the aggregate/cement interface affects the overall durability of concrete. However, whether the modification of ethylene vinyl acetate (EVA) copolymer affec...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"16 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141522805","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 : 2024-04-22DOI: 10.1080/08927022.2024.2342972
Gennady Poletaev, Andrey Sannikov, Yuriy Bebikhov, Alexander Semenov
Molecular dynamics simulations were used to investigate the melting and crystallization processes of nickel nanoparticles and the influence of carbon impurities on these processes. It is shown that...
分子动力学模拟用于研究镍纳米颗粒的熔化和结晶过程以及碳杂质对这些过程的影响。结果表明...
{"title":"Molecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity","authors":"Gennady Poletaev, Andrey Sannikov, Yuriy Bebikhov, Alexander Semenov","doi":"10.1080/08927022.2024.2342972","DOIUrl":"https://doi.org/10.1080/08927022.2024.2342972","url":null,"abstract":"Molecular dynamics simulations were used to investigate the melting and crystallization processes of nickel nanoparticles and the influence of carbon impurities on these processes. It is shown that...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"38 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140635281","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 : 2024-04-19DOI: 10.1080/08927022.2024.2340600
Tayebeh Hadadi, Mehdi Shahraki, Pouya Karimi
Intramolecular hydrogen bonding (IHB) interactions were considered in XC5H3HC = Y···HO molecules which include OH···Y unit (Y = O, S and NH) and heteroatom X (X = N, P, As and Sb). Alteration of he...
{"title":"Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC = Y···HO···H2O2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions","authors":"Tayebeh Hadadi, Mehdi Shahraki, Pouya Karimi","doi":"10.1080/08927022.2024.2340600","DOIUrl":"https://doi.org/10.1080/08927022.2024.2340600","url":null,"abstract":"Intramolecular hydrogen bonding (IHB) interactions were considered in XC5H3HC = Y···HO molecules which include OH···Y unit (Y = O, S and NH) and heteroatom X (X = N, P, As and Sb). Alteration of he...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"38 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140629080","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 : 2024-04-18DOI: 10.1080/08927022.2024.2341964
Feranmi V. Olowookere, C. Heath Turner
Currently, clear guidance is not available for determining the minimum practical chain lengths needed for achieving reasonable convergence when performing atomistic simulations of common synthetic ...
目前，在对常见合成材料进行原子模拟时，还没有明确的指导来确定实现合理收敛所需的最小实际链长。
{"title":"Predicting optimal chain lengths in atomistic simulations of solvated polymers","authors":"Feranmi V. Olowookere, C. Heath Turner","doi":"10.1080/08927022.2024.2341964","DOIUrl":"https://doi.org/10.1080/08927022.2024.2341964","url":null,"abstract":"Currently, clear guidance is not available for determining the minimum practical chain lengths needed for achieving reasonable convergence when performing atomistic simulations of common synthetic ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"35 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140617513","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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