Molecular dynamic simulation of polyethylene chain at different temperatures and pressures
Tài liệu tham khảo
Hossain, 2019, Natural mechanism to console global water, energy, and climate change crisis, Sustainable Energy Technol Assess, 35, 347, 10.1016/j.seta.2019.08.001
Soleimani, 2020, A review on recent developments of thermoelectric materials for room-temperature applications, Sustainable Energy Technol Assess, 37
Walker, 2017, Greenhouse gas emissions reductions from applications of Power-to-Gas in power generation, Sustainable Energy Technol Assess, 20, 25, 10.1016/j.seta.2017.02.003
Janajreh, 2020, Gasification feasibility of polyethylene, polypropylene, polystyrene waste and their mixture: Experimental studies and modeling, Sustainable Energy Technol Assess, 39, 100684, 10.1016/j.seta.2020.100684
Trumpi, 2003, High pressure phase equilibria in the system linear low density polyethylene + ethylene: experimental results and modelling, J Supercrit Fluids, 27, 205, 10.1016/S0896-8446(02)00234-6
Zhang, 2020, Fast microwave-assisted pyrolysis of wastes for biofuels production - A review, Bioresour Technol, 297, 10.1016/j.biortech.2019.122480
Sundaram, 2021, Pyrolysis of disposed plastic food containers and its potential in diesel engine by doping with nano particle at optimum injection timing, Sustainable Energy Technol Assess, 47
Okubo, 2021, Effects of a twin-screw extruder equipped with a molten resin reservoir on the mechanical properties and microstructure of recycled waste plastic polyethylene pellet moldings, Polymers, 13, 1058, 10.3390/polym13071058
Liao, 1999, Formation of segmental clusters during relaxation of a fully extended polyethylene chain at 300 K: A molecular dynamics simulation, J Chem Phys, 110, 8835, 10.1063/1.478789
Sheng, 2014, Molecular dynamics simulation of isothermal crystallisation of polymer chains around single polymer lamella, Mol Simul, 40, 1059, 10.1080/08927022.2013.840900
Gao, 2016, Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature, J Mol Model, 22, 67, 10.1007/s00894-016-2931-2
Zhang, 2018, Direct all-atom molecular dynamics simulations of the effects of short chain branching on polyethylene oligomer crystal nucleation, Macromolecules, 51, 4762, 10.1021/acs.macromol.8b00958
Yi, 2009, Molecular simulation of crystal nucleation in n-octane melts, J Chem Phys, 131, 10.1063/1.3240202
Yi, 2011, Molecular simulation of bundle-like crystal nucleation from n-eicosane melts, J Chem Phys, 135, 10.1063/1.3608056
Hossain, 2010, Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene, Polymer, 51, 6071, 10.1016/j.polymer.2010.10.009
Song, 2021, Molecular dynamics simulations of uniaxial deformation of bimodal polyethylene melt, Polymer, 213, 10.1016/j.polymer.2020.123210
Olsson, 2021, Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviour, Comput Mater Sci, 187, 10.1016/j.commatsci.2020.110075
Degirmenci, 2021, Tensile behavior of nanoporous polyethylene reinforced with carbon-based nanostructures, Comput Mater Sci, 186, 10.1016/j.commatsci.2020.109971
Hu, 2014, Thermal conduction in a single polyethylene chain using molecular dynamics simulations, Chin Phys Lett, 31, 10.1088/0256-307X/31/8/086501
Zhang, 2013, High-contrast, reversible thermal conductivity regulation utilizing the phase transition of polyethylene nanofibers, ACS Nano, 7, 7592, 10.1021/nn401714e
Yu, 2021, How does van der Waals confinement enhance phonon transport?, Chin Phys Lett, 38, 10.1088/0256-307X/38/1/014401
Zhu, 2019, Determination of trap energy in polyethylene with different aging status by molecular dynamics and density function theory, IEEE Trans Dielectr Electr Insul, 26, 1823, 10.1109/TDEI.2019.008169
Wang, 2021, A study on co-pyrolysis mechanisms of biomass and polyethylene via ReaxFF molecular dynamic simulation and density functional theory, Process Saf Environ Prot, 150, 22, 10.1016/j.psep.2021.04.002
Schirò, 2021, Diffusivelike motions in a solvent-free protein-polymer hybrid, Phys Rev Lett, 126, 10.1103/PhysRevLett.126.088102
Li, 2021, Adsorption of three pesticides on polyethylene microplastics in aqueous solutions: Kinetics, isotherms, thermodynamics, and molecular dynamics simulation, Chemosphere, 264, 10.1016/j.chemosphere.2020.128556
Maloney, 1974, Thermodynamic properties of liquid polyethylene, J Appl Polym Sci, 18, 2703, 10.1002/app.1974.070180912
Mayo, 1990, Dreiding: A generic force field for molecular simulations, J Phys Chem A, 94, 8897
Ramos, 2015, Molecular dynamics simulations for the description of experimental molecular conformation, melt dynamics, and phase transitions in polyethylene, Macromolecules, 48, 5016, 10.1021/acs.macromol.5b00823
Dee, 1992, The pressure-volume-temperature properties of polyethylene, poly (dimethyl siloxane), poly (ethylene glycol) and poly (propylene glycol) as a function of molecular weight, Polymer, 33, 3462, 10.1016/0032-3861(92)91104-A
Shahamat, 2012, Characterization of pressure effects on the cohesive properties and structure of hexane and polyethylene using molecular dynamics simulations, Macromol Theory Simul, 21, 535, 10.1002/mats.201200021