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Extensional deformation is applied on polymer nanofibres decorated with spherical silver nanoparticles on the surface layer. In the obtained stress\u2013strain curve, the elastic, yield, strain softening and fracture regions are recognized, where mechanical parameters are evaluated by tracking the stress, strain energy and geometrical evolutions. The energy release rate during crack propagation, which is a crucial factor in fracture mechanics, is calculated. The results show that the presence of doping nanoparticles improves the fracture properties of the polymer nanofibre consistently with experimental observation. The nanoparticles bind together polymer chains on the surface layer, which hinders crack initiation and propagation. The effect of the distribution of nanoparticles is studied through different doping decorations. Additionally, a discussion on the variation of internal energy components during uniaxial tensile loading is provided to unravel the deformation mechanism of nanoparticle-doped nanofibres.<\/jats:p>","DOI":"10.3390\/nano13060989","type":"journal-article","created":{"date-parts":[[2023,3,9]],"date-time":"2023-03-09T03:46:40Z","timestamp":1678333600000},"page":"989","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["A Study on the Effect of Doping Metallic Nanoparticles on Fracture Properties of Polylactic Acid Nanofibres via Molecular Dynamics Simulation"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5698-5134","authenticated-orcid":false,"given":"Razie","family":"Izadi","sequence":"first","affiliation":[{"name":"Department of Structural and Geotechnical Engineering, Sapienza University of Rome, Via Gramsci 53, 00197 Rome, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7946-3590","authenticated-orcid":false,"given":"Patrizia","family":"Trovalusci","sequence":"additional","affiliation":[{"name":"Department of Structural and Geotechnical Engineering, Sapienza University of Rome, Via Gramsci 53, 00197 Rome, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8406-4882","authenticated-orcid":false,"given":"Nicholas","family":"Fantuzzi","sequence":"additional","affiliation":[{"name":"Department of Civil, Chemical, Environmental and Materials Engineering, University of Bologna, Viale del Risorgimento 2, 40136 Bologna, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,9]]},"reference":[{"key":"ref_1","first-page":"52","article-title":"Recent advances in polymer nanofibers","volume":"4","author":"Jayaraman","year":"2004","journal-title":"J. Nanosci. Nanotechnol."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1016\/j.mattod.2013.06.005","article-title":"Biomimetic electrospun nanofibrous structures for tissue engineering","volume":"16","author":"Wang","year":"2013","journal-title":"Mater. Today"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1016\/j.actbio.2017.06.036","article-title":"Electrospun conductive nanofibrous scaffolds for engineering cardiac tissue and 3D bioactuators","volume":"59","author":"Wang","year":"2017","journal-title":"Acta Biomater."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1976","DOI":"10.1021\/acs.accounts.7b00218","article-title":"Electrospun nanofibers: New concepts, materials, and applications","volume":"50","author":"Xue","year":"2017","journal-title":"Acc. Chem. Res."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.jmbbm.2017.12.012","article-title":"Mathematical Modeling and Experimental Evaluation for the predication of single nanofiber modulus","volume":"79","author":"Eslaminejad","year":"2018","journal-title":"J. Mech. Behav. Biomed. Mater."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"3343","DOI":"10.1002\/adma.200803092","article-title":"Progress in the field of electrospinning for tissue engineering applications","volume":"21","author":"Agarwal","year":"2009","journal-title":"Adv. Mater."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1016\/j.msec.2006.05.019","article-title":"Electrospinning for tissue engineering scaffolds","volume":"27","author":"Lannutti","year":"2007","journal-title":"Mater. Sci. Eng. C"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1135","DOI":"10.1126\/science.1106587","article-title":"Exploring and engineering the cell surface interface","volume":"310","author":"Stevens","year":"2005","journal-title":"Science"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1038\/nmat2441","article-title":"Complexity in biomaterials for tissue engineering","volume":"8","author":"Place","year":"2009","journal-title":"Nat. Mater."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1016\/j.addr.2016.04.019","article-title":"Poly (lactic acid) nanofibrous scaffolds for tissue engineering","volume":"107","author":"Santoro","year":"2016","journal-title":"Adv. Drug Deliv. Rev."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/j.msec.2015.11.024","article-title":"Fabrication of novel high performance ductile poly (lactic acid) nanofiber scaffold coated with poly (vinyl alcohol) for tissue engineering applications","volume":"60","author":"Hussein","year":"2016","journal-title":"Mater. Sci. Eng. C"},{"key":"ref_12","unstructured":"Ajayan, P.M., Schadler, L.S., and Braun, P.V. (2006). Nanocomposite Science and Technology, John Wiley & Sons."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1177\/0883911511406250","article-title":"Poly (L-lactic acid)\/calcium-deficient nanohydroxyapatite electrospun mats for bone marrow stem cell cultures","volume":"26","author":"Bianco","year":"2011","journal-title":"J. Bioact. Compat. Polym."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1601301","DOI":"10.1002\/aenm.201601301","article-title":"Electrospun nanomaterials for supercapacitor electrodes: Designed architectures and electrochemical performance","volume":"7","author":"Lu","year":"2017","journal-title":"Adv. Energy Mater."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"1609","DOI":"10.3390\/s90301609","article-title":"Gas sensors based on electrospun nanofibers","volume":"9","author":"Ding","year":"2009","journal-title":"Sensors"},{"key":"ref_16","first-page":"62","article-title":"Recent trends in nanobiosensors and their applications-a review","volume":"36","author":"Sagadevan","year":"2014","journal-title":"Rev. Adv. Mater. Sci."},{"key":"ref_17","doi-asserted-by":"crossref","unstructured":"Yu, L. (2009). Biodegradable Polymer Blends and Composites from Renewable Resources, John Wiley & Sons.","DOI":"10.1002\/9780470391501"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"356","DOI":"10.1002\/1521-379X(200108)53:8<356::AID-STAR356>3.0.CO;2-7","article-title":"Physical and mechanical properties of biobased materials starch, polylactate and polyhydroxybutyrate","volume":"53","author":"Petersen","year":"2001","journal-title":"Starch-St\u00e4rke"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1016\/j.carbpol.2013.11.052","article-title":"Effect of silver nanoparticles and cellulose nanocrystals on electrospun poly (lactic) acid mats: Morphology, thermal properties and mechanical behavior","volume":"103","author":"Cacciotti","year":"2014","journal-title":"Carbohydr. Polym."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"52598","DOI":"10.1039\/C4RA07848A","article-title":"Electrospinning: A facile technique for fabricating polymeric nanofibers doped with carbon nanotubes and metallic nanoparticles for sensor applications","volume":"4","author":"Su","year":"2014","journal-title":"RSC Adv."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"18619","DOI":"10.1021\/acsami.8b01454","article-title":"Insight studies on metal-organic framework nanofibrous membrane adsorption and activation for heavy metal ions removal from aqueous solution","volume":"10","author":"Efome","year":"2018","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"1155","DOI":"10.4155\/tde.12.103","article-title":"Electrospun hybrid nanofibers doped with nanoparticles or nanotubes for biomedical applications","volume":"3","author":"Wang","year":"2012","journal-title":"Ther. Deliv."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1002\/jbm.a.34027","article-title":"Reinforcement of electrospun membranes using nanoscale Al2O3 whiskers for improved tissue scaffolds","volume":"100","author":"Dong","year":"2012","journal-title":"J. Biomed. Mater. Res. Part A"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"635","DOI":"10.1016\/j.colsurfb.2012.09.017","article-title":"Air jet spinning of hydroxyapatite\/poly (lactic acid) hybrid nanocomposite membrane mats for bone tissue engineering","volume":"102","author":"Sheikh","year":"2013","journal-title":"Colloids Surf. B Biointerfaces"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1016\/j.apsusc.2014.03.141","article-title":"Effect of surface modification of poly (lactic acid) by low-pressure ammonia plasma on adsorption of human serum albumin","volume":"310","author":"Sarapirom","year":"2014","journal-title":"Appl. Surf. Sci."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"21869","DOI":"10.1039\/C7RA01256J","article-title":"A comparative study of the mechanical, shape-memory, and degradation properties of poly (lactic acid) nanofiber and cellulose nanocrystal reinforced poly (mannitol sebacate) nanocomposites","volume":"7","author":"Sonseca","year":"2017","journal-title":"RSC Adv."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1016\/j.colsurfa.2018.09.012","article-title":"Enhanced drug delivery, mechanical properties and antimicrobial activities in poly (lactic acid) nanofiber with mesoporous Fe3O4-COOH nanoparticles","volume":"559","author":"Han","year":"2018","journal-title":"Colloids Surf. A Physicochem. Eng. Asp."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"4550","DOI":"10.1039\/C7TA10428F","article-title":"Metal\u2013organic frameworks supported on nanofibers to remove heavy metals","volume":"6","author":"Efome","year":"2018","journal-title":"J. Mater. Chem. A"},{"key":"ref_29","first-page":"1","article-title":"A review on preparation and applications of silver-containing nanofibers","volume":"11","author":"Zhang","year":"2016","journal-title":"Nanoscale Res. Lett."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1344","DOI":"10.1039\/c3ib40078f","article-title":"A co-culture device with a tunable stiffness to understand combinatorial cell\u2013cell and cell\u2013matrix interactions","volume":"5","author":"Rao","year":"2013","journal-title":"Integr. Biol."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1016\/j.cell.2006.06.044","article-title":"Matrix elasticity directs stem cell lineage specification","volume":"126","author":"Engler","year":"2006","journal-title":"Cell"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"901","DOI":"10.1080\/00914037.2016.1180617","article-title":"Modeling electrospun nanofibers: An overview from theoretical, empirical, and numerical approaches","volume":"65","author":"Mohammadzadehmoghadam","year":"2016","journal-title":"Int. J. Polym. Mater. Polym. Biomater."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1109\/MNANO.2017.2708819","article-title":"Exploring Polymer Nanofiber Mechanics: A review of the methods for determining their properties","volume":"11","author":"Li","year":"2017","journal-title":"IEEE Nanotechnol. Mag."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"8414","DOI":"10.1039\/C6NR00863A","article-title":"AFM-based mechanical characterization of single nanofibres","volume":"8","author":"Neugirg","year":"2016","journal-title":"Nanoscale"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1080\/15376494.2021.2011499","article-title":"Bending characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulations","volume":"30","author":"Izadi","year":"2021","journal-title":"Mech. Adv. Mater. Struct."},{"key":"ref_36","doi-asserted-by":"crossref","unstructured":"Izadi, R., Tuna, M., Trovalusci, P., and Ghavanloo, E. (2021). Torsional characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulation. Nanomaterials, 11.","DOI":"10.3390\/nano11020453"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"2223","DOI":"10.1016\/S0266-3538(03)00178-7","article-title":"A review on polymer nanofibers by electrospinning and their applications in nanocomposites","volume":"63","author":"Huang","year":"2003","journal-title":"Compos. Sci. Technol."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-018-3623-x","article-title":"Computational modeling of the effective Young\u2019s modulus values of fullerene molecules: A combined molecular dynamics simulation and continuum shell model","volume":"24","author":"Ghavanloo","year":"2018","journal-title":"J. Mol. Model."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1338","DOI":"10.1080\/08927022.2018.1502883","article-title":"Molecular dynamics simulations of structural instability of fullerene family under tension force","volume":"44","author":"Izadi","year":"2018","journal-title":"Mol. Simul."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/(SICI)1521-3919(20000101)9:1<1::AID-MATS1>3.0.CO;2-R","article-title":"Simulation of an amorphous polyethylene nanofiber on a high coordination lattice","volume":"9","author":"Doruker","year":"2000","journal-title":"Macromol. Theory Simul."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"8483","DOI":"10.1021\/ma0714666","article-title":"Molecular dynamics simulation of size-dependent structural and thermal properties of polymer nanofibers","volume":"40","author":"Curgul","year":"2007","journal-title":"Macromolecules"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"4887","DOI":"10.1021\/ma900250y","article-title":"Mechanical properties of glassy polyethylene nanofibers via molecular dynamics simulations","volume":"42","author":"Buell","year":"2009","journal-title":"Macromolecules"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1002\/mats.201100010","article-title":"Coarse-Grained Simulations of Model Polymer Nanofibres","volume":"20","author":"Milani","year":"2011","journal-title":"Macromol. Theory Simul."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"7812","DOI":"10.1021\/jp071097f","article-title":"The MARTINI force field: Coarse grained model for biomolecular simulations","volume":"111","author":"Marrink","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"6503","DOI":"10.1021\/ma5012599","article-title":"Surface ripples of polymeric nanofibers under tension: The crucial role of Poisson\u2019s ratio","volume":"47","author":"Tang","year":"2014","journal-title":"Macromolecules"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1002\/polb.24292","article-title":"Size-dependent mechanical properties of glassy polymer nanofibers via molecular dynamics simulations","volume":"55","author":"Deng","year":"2017","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1016\/j.polymer.2019.05.014","article-title":"Tracking the origins of size dependency in the mechanical properties of polymeric nanofibers at the atomistic scale","volume":"175","author":"Peng","year":"2019","journal-title":"Polymer"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"052501","DOI":"10.1103\/PhysRevE.102.052501","article-title":"Confinement effects on the mechanical heterogeneity of polymer fiber glasses","volume":"102","author":"Kwon","year":"2020","journal-title":"Phys. Rev. E"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"110463","DOI":"10.1016\/j.commatsci.2021.110463","article-title":"Insights into the tensile behavior of polymer nanofibers with hierarchically twisted chains","volume":"194","author":"Liu","year":"2021","journal-title":"Comput. Mater. Sci."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS\u2014A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"015012","DOI":"10.1088\/0965-0393\/18\/1\/015012","article-title":"Visualization and analysis of atomistic simulation data with OVITO\u2013the Open Visualization Tool","volume":"18","author":"Stukowski","year":"2009","journal-title":"Model. Simul. Mater. Sci. Eng."},{"key":"ref_52","unstructured":"BIOVIA Discovery Studio (2022, December 01). Materials Studio. Available online: https:\/\/www.3ds.com\/products-services\/biovia\/."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"346","DOI":"10.1016\/B978-0-444-53711-9.50070-5","article-title":"A computer tool for the development of poly (lactic acid) synthesis process from renewable feedstock for biomanufacturing","volume":"Volume 29","author":"Martinez","year":"2011","journal-title":"Computer Aided Chemical Engineering"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"820","DOI":"10.1016\/j.progpolymsci.2008.05.004","article-title":"Processing technologies for poly (lactic acid)","volume":"33","author":"Lim","year":"2008","journal-title":"Prog. Polym. Sci."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1016\/j.addr.2016.06.012","article-title":"Physical and mechanical properties of PLA, and their functions in widespread applications\u2014A comprehensive review","volume":"107","author":"Farah","year":"2016","journal-title":"Adv. Drug Deliv. Rev."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1023\/A:1020200822435","article-title":"A literature review of poly (lactic acid)","volume":"9","author":"Garlotta","year":"2001","journal-title":"J. Polym. Environ."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"311636","DOI":"10.1016\/j.physb.2019.08.013","article-title":"Elastic properties of polymer composites reinforced with C60 fullerene and carbon onion: Molecular dynamics simulation","volume":"574","author":"Izadi","year":"2019","journal-title":"Phys. B Condens. Matter"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"074101","DOI":"10.1063\/1.3073889","article-title":"Isothermal-isobaric molecular dynamics using stochastic velocity rescaling","volume":"130","author":"Bussi","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"1302","DOI":"10.1103\/PhysRevB.17.1302","article-title":"Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions","volume":"17","author":"Schneider","year":"1978","journal-title":"Phys. Rev. B"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"752","DOI":"10.1002\/jcc.540150708","article-title":"Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters","volume":"15","author":"Sun","year":"1994","journal-title":"J. Comput. Chem."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"2978","DOI":"10.1021\/ja00086a030","article-title":"An ab initio CFF93 all-atom force field for polycarbonates","volume":"116","author":"Sun","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/j.commatsci.2017.05.044","article-title":"A molecular simulation study to the deformation Behaviors and the size effect of polyethylene during nanoindentation","volume":"137","author":"Peng","year":"2017","journal-title":"Comput. Mater. Sci."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1021\/ma00107a006","article-title":"Ab initio calculations and force field development for computer simulation of polysilanes","volume":"28","author":"Sun","year":"1995","journal-title":"Macromolecules"},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1007\/s10965-016-1037-y","article-title":"A coarse-grained model for polylactide: Glass transition temperature and conformational properties","volume":"23","author":"Prasitnok","year":"2016","journal-title":"J. Polym. Res."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"2381","DOI":"10.1016\/j.polymer.2008.02.048","article-title":"Thermal properties of poly (lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations","volume":"49","author":"Zhang","year":"2008","journal-title":"Polymer"},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"4900","DOI":"10.1016\/j.polymer.2007.06.030","article-title":"Study of the molecular weight dependence of glass transition temperature for amorphous poly (l-lactide) by molecular dynamics simulation","volume":"48","author":"Zhang","year":"2007","journal-title":"Polymer"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"630","DOI":"10.1016\/j.camss.2017.10.003","article-title":"The application of nonlocal theory method in the coarse-grained molecular dynamics simulations of long-chain polylactic acid","volume":"30","author":"Li","year":"2017","journal-title":"Acta Mech. Solida Sin."},{"key":"ref_68","doi-asserted-by":"crossref","unstructured":"Anderson, T.L. (2017). Fracture Mechanics: Fundamentals and Applications, CRC Press.","DOI":"10.1201\/9781315370293"},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"1164","DOI":"10.1021\/am1000135","article-title":"Predicting polymer nanofiber interactions via molecular simulations","volume":"2","author":"Buell","year":"2010","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1016\/j.jmps.2013.10.006","article-title":"Time and strain rate dependent mechanical behavior of individual polymeric nanofibers","volume":"62","author":"Naraghi","year":"2014","journal-title":"J. Mech. Phys. 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