Equilibrium moisture content of a crosslinked epoxy network via molecular dynamics simulations
نویسندگان
چکیده
منابع مشابه
Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations
This paper reports the use of molecular dynamics simulations to study the thermomechanical properties of an epoxy molding compound formed by curing tri/tetra-functionalized EPN1180 with Bisphenol-A. An interactive crosslinking-relaxation methodology is developed to construct the simulation cell. This crosslinking-relaxation methodology allows the construction of highly crosslinked polymer netwo...
متن کاملDesigning a new tetrapeptide to inhibit the BIR3 domain of the XIAP protein via molecular dynamics simulations
The XIAP protein is a member of apoptosis proteins family. The XIAP protein plays a central role in the inhibition of apoptosis and consists of three Baculoviral IAP Repeat domains. The BIR3 domain binds directly to the N-terminal of caspase-9 and therefore it inhibits apoptosis. N-terminal tetrapeptide region of SMAC protein can bind to BIR3, inhibit it and subsequently induce apoptosis. In th...
متن کاملHeterogeneity in Crosslinked Polymer Networks: Molecular Dynamics Simulations
Crosslinked network polymers are a widely used class of chemicals and have been utilized since people used any form of paint, e.g., with proteins (casein, tempura) or unsaturated vegetable oils. Modern high-performance technology relies on different chemistry, such as epoxies, polyurethanes, and rubbers, but the continual search for improvements relies on increasing our understanding of how two...
متن کاملMolecular dynamics simulations on cyclic deformation of an epoxy thermoset
We use molecular dynamics simulations to study the thermo-mechanical response of a thermosetting polymer (diglycidyl ether of bisphenol A with 3,30diamino-Diphenylsulfone) subject to cyclic loading for a family of tri-axial deformation paths and two different load levels and strain rates. We focus on how the relative amount of deviatoric and volumetric deformation affects strain accumulation an...
متن کاملOn multiscale non-equilibrium molecular dynamics simulations
In this work, we set forth a multiscale non-equilibrium molecular dynamics (MS-NEMD) model. The main objectives of MS-NEMD model are: (1) establishing a rigorous NEMD that provides direct threedimensional simulations of thermal–mechanical motions at atomistic scale, and (2) providing a general computational paradigm for non-equilibrium multiscale simulations. The proposed MS-NEMD combines a coa...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Modelling and Simulation in Materials Science and Engineering
سال: 2016
ISSN: 0965-0393,1361-651X
DOI: 10.1088/0965-0393/24/5/055002