scholarly journals Synthesis of Bio-Based Poly(Butylene Adipate-co-Butylene Itaconate) Copolyesters with Pentaerythritol: A Thermal, Mechanical, Rheological, and Molecular Dynamics Simulation Study

Polymers ◽  
2020 ◽  
Vol 12 (9) ◽  
pp. 2006
Author(s):  
Chin-Wen Chen ◽  
Hsu-I Mao ◽  
Zhi-Yu Yang ◽  
Kuan-Wei Huang ◽  
Hao-Chen Yan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Mechanical Property ◽  
Molecular Dynamics ◽  
Amorphous State ◽  
Polyester Fabric ◽  
Angular Frequency ◽  
Dynamics Simulation ◽  
Thermal And Mechanical Properties ◽  
Frequency Range ◽  
Glass Transition Temperatures

Bio-based unsaturated poly(butylene adipate-co-butylene itaconate) (PBABI) aliphatic copolyesters were synthesized with pentaerythritol (PE) as a modifier, observing the melting point, crystallization, and glass transition temperatures were decreased from 59.5 to 19.5 °C and 28.2 to −9.1 °C as an increase of itaconate concentration, and Tg ranged from −54.6 to −48.1 °C. PBABI copolyesters tend to the amorphous state by the existence of the BI unit above 40 mol%. The yield strength, elongation, and Young’s modulus at different BA/BI ratios were valued in a range of 13.2–13.8 MPa, 575.2–838.5%, and 65.1–83.8 MPa, respectively. Shear-thinning behavior was obtained in all BA/BI ratios of PBABI copolyesters around an angular frequency range of 20–30 rad s−1. Furthermore, the thermal and mechanical properties of PBABI copolyesters can be well regulated via controlling the itaconic acid contents and adding the modifier. PBABI copolyesters can be coated on a 3D air mesh polyester fabric to reinforce the mechanical property for replacing traditional plaster applications.

Mechanical property prediction of starch/polymer composites by molecular dynamics simulation

RSC Advances ◽  
2014 ◽  
Vol 4 (22) ◽  
pp. 11475-11480 ◽  
Author(s):  
Yao-Chun Wang ◽  
Shin-Pon Ju ◽  
Chien-Chia Chen ◽  
Hsin-Tsung Chen ◽  
Jin-Yuan Hsieh
Keyword(s):  
Mechanical Properties ◽  
Mechanical Property ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Composites ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Property Prediction ◽  
Mechanical Property Prediction

Molecular dynamics (MD) simulation was used to investigate the mechanical properties of several starch composites.

scholarly journals A molecular dynamics study on the mechanical properties of Fe–Ni alloy nanowires and their temperature dependence

RSC Advances ◽  
2020 ◽  
Vol 10 (66) ◽  
pp. 40084-40091
Author(s):  
Jianxin Chen ◽  
Pengtao Li ◽  
E Emily Lin
Keyword(s):  
Mechanical Properties ◽  
Mechanical Property ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Temperature Dependence ◽  
Deformation Mechanism ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Ni Alloy ◽  
Alloy Nanowires

Deformation mechanism and mechanical property of Fe–Ni alloy nanowires are investigated through molecular dynamics simulation method.

scholarly journals Molecular Dynamics Simulation Study of Eucommiaulmoides GUM/AG Nanoparticle Composites

2017 ◽  
Vol 26 (4) ◽  
pp. 096369351702600
Author(s):  
Fei-Zhou Li ◽  
Zhen-Lin Lu ◽  
Yuntao Xi ◽  
Xin-sheng Wang ◽  
Ming-qiang Zhu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Pressure Coefficient ◽  
Amorphous State ◽  
Md Simulations ◽  
Amorphous Structure ◽  
Dynamics Simulation ◽  
Ag Nanoparticle ◽  
Ag Nps ◽  
Eucommia Ulmoides Gum

A study of eucommia ulmoides gum (EUG)/Ag nanoparticle (NP) composites by molecular dynamics (MD) simulations to understand their structure, polarizability, thermodynamic properties, and mechanical properties is proposed. The effects of simulation temperature and Ag NPs size on these parameters were also studied. The results revealed that the composites exhibited an isotropic amorphous structure, and the distribution uniformity of the Ag NPs was enhanced by changing the simulation temperature. Several atoms of the Ag NPs were in an amorphous state, and a polarized layer was observed on the interface between the Ag NPs and the eucommia ulmoide matrix. The interface size increased as the temperature increased and nanoparticles size decreased. The isochoric heat capacity and thermal pressure coefficient of the EUG/Ag-NP composites exhibited significant size effects and improved thermal interferences, which indicated that the presence of the Ag NPs had a positive effect on the mechanical properties of the EUG.

scholarly journals Micro-Structure and Thermomechanical Properties of Crosslinked Epoxy Composite Modified by Nano-SiO2: A Molecular Dynamics Simulation

Polymers ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 801 ◽  
Author(s):  
Qing Xie ◽  
Kexin Fu ◽  
Shaodong Liang ◽  
Bowen Liu ◽  
Lu Lu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Particle Size ◽  
Rational Design ◽  
Thermomechanical Properties ◽  
Composite Model ◽  
Dynamics Simulation ◽  
Thermal And Mechanical Properties ◽  
Micro Structure ◽  
Nano Sio2

Establishing the relationship among the composition, structure and property of the associated materials at the molecular level is of great significance to the rational design of high-performance electrical insulating Epoxy Resin (EP) and its composites. In this paper, the molecular models of pure Diglycidyl Ether of Bisphenol A resin/Methyltetrahydrophthalic Anhydride (DGEBA/MTHPA) and their nanocomposites containing nano-SiO2 with different particle sizes were constructed. The effects of nano-SiO2 dopants and the crosslinked structure on the micro-structure and thermomechanical properties were investigated using molecular dynamics simulations. The results show that the increase of crosslinking density enhances the thermal and mechanical properties of pure EP and EP nanocomposites. In addition, doping nano-SiO2 particles into EP can effectively improve the properties, as well, and the effectiveness is closely related to the particle size of nano-SiO2. Moreover, the results indicate that the glass transition temperature (Tg) value increases with the decreasing particle size. Compared with pure EP, the Tg value of the 6.5 Å composite model increases by 6.68%. On the contrary, the variation of the Coefficient of Thermal Expansion (CTE) in the glassy state demonstrates the opposite trend compared with Tg. The CTE of the 10 Å composite model is the lowest, which is 7.70% less than that of pure EP. The mechanical properties first increase and then decrease with the decreasing particle size. Both the Young’s modulus and shear modulus reach the maximum value at 7.6 Å, with noticeable increases by 12.60% and 8.72%, respectively compared to the pure EP. In addition, the thermal and mechanical properties are closely related to the Fraction of Free Volume (FFV) and Mean Squared Displacement (MSD). The crosslinking process and the nano-SiO2 doping reduce the FFV and MSD value in the model, resulting in better thermal and mechanical properties.

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

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