scholarly journals On the Nature of Epoxy Resin Post-Curing

Polymers ◽  
2020 ◽  
Vol 12 (2) ◽  
pp. 466
Author(s):  
James C. Moller ◽  
Rajiv J. Berry ◽  
Heather A. Foster
Keyword(s):  
Molecular Dynamics ◽  
Residual Stress ◽  
Diglycidyl Ether ◽  
Hydroxyl Groups ◽  
Thermal Transitions ◽  
Reaction Type ◽  
Independent Variables ◽  
Diphenyl Sulfone ◽  
Molecular Dynamics Methods ◽  
Diamino Diphenyl Sulfone

Post-curing is intended to improve strength, elevate glass transition, and reduce residual stress and outgassing in thermosets. Also, experiments indicate post-curing temperatures lead to ether crosslinks and backbone dehydration. These results informed molecular dynamics methods to represent them and compare the resulting thermomechanical effects. Diglycidyl ether of bisphenol A (DGEBA)-diamino diphenyl sulfone (DDS) systems were examined. Independent variables were resin length, stoichiometry, and reaction type (i.e., amine addition, etherification, and dehydration). Etherification affected excess epoxide systems most. These were strengthened and became strain hardening. Systems which were both etherified and dehydrated were most consistent with results of post-curing experiments. Dehydration stiffened and strengthened systems with the longer resin molecules due to their intermediate hydroxyl groups for crosslinking. Changes in the concavity of functions fit to the specific volume versus temperature were used to detect thermal transitions. Etherification generally increased transition temperatures. Dehydration resulted in more transitions.

scholarly journals Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases

Pharmaceutics ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 734
Author(s):  
Aija Trimdale ◽  
Anatoly Mishnev ◽  
Agris Bērziņš
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Molecular Association ◽  
Hydroxyl Groups ◽  
Solid Phases ◽  
Solvent Molecules ◽  
Dynamics Simulations

The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed by the diOHBAs. The crystal structure analysis showed that classical carboxylic acid homodimers and ring-like hydrogen bond motifs consisting of six diOHBA molecules are prominently present in almost all analyzed crystal structures. Both experimental spectroscopic investigations and molecular dynamics simulations indicated that the extent of intramolecular bonding between carboxyl and hydroxyl groups in solution has the most significant impact on the solid phases formed by the diOHBAs. Additionally, the extent of hydrogen bonding with solvent molecules and the mean lifetime of solute–solvent associates formed by diOHBAs and 2-propanol were also investigated.

Microstructure evolution and plastic deformation of Ni47Co53 alloy under tension

CrystEngComm ◽  
2022 ◽  
Author(s):  
ruibo ma ◽  
Lili Zhou ◽  
Yong-Chao Liang ◽  
Ze-an Tian ◽  
Yun-Fei Mo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Rapid Solidification ◽  
Microstructural Evolution ◽  
Microstructure Evolution ◽  
Cooling Rates ◽  
Solidification Processes ◽  
Molecular Dynamics Methods

To investigate microstructural evolution and plastic deformation under tension conditions, the rapid solidification processes of Ni47Co53 alloy are first simulated by molecular dynamics methods at cooling rates of 1011, 1012...

Influence of Carbon Nanotube Aspect Ratio on Glass Transition Temperature of Polymers: A Molecular Dynamics Simulation Study

2015 ◽  
Vol 817 ◽  
pp. 797-802 ◽  
Author(s):  
Cai Jiang ◽  
Jian Wei Zhang ◽  
Shao Feng Lin ◽  
Su Ju ◽  
Da Zhi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Carbon Nanotube ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Aspect Ratio ◽  
Epoxy Resin ◽  
Md Simulations ◽  
Diglycidyl Ether ◽  
Dynamics Simulation

Molecular dynamics (MD) simulations on three single walled carbon nanotube (SWCNT) reinforced epoxy resin composites were conducted to study the influence of SWCNT type on the glass transition temperature (Tg) of the composites. The composite matrix is cross-linked epoxy resin based on the epoxy monomers bisphenol A diglycidyl ether (DGEBA) cured by diaminodiphenylmethane (DDM). MD simulations of NPT (constant number of particles, constant pressure and constant temperature) dynamics were carried out to obtain density as a function of temperature for each composite system. The Tg was determined as the temperature corresponding to the discontinuity of plot slopes of the densityvsthe temperature. In order to understand the motion of polymer chain segments above and below the Tg, various energy components and the MSD at various temperatures of the composites were investigated and their roles played in the glass transition process were analyzed. The results show that the Tg of the composites increases with increasing aspect ratio of the embedded SWCNT

Sign in / Sign up

Export Citation Format

Share Document