MECHANICAL PROPERTIES PREDICTION OF PHENOLIC RESIN: A MOLECULAR DYNAMICS STUDY

2021 ◽  
Author(s):  
IVAN GALLEGOS ◽  
JOSHUA KEMPPAINEN ◽  
SAGAR U. PATIL ◽  
PRATHAMESH DESHPANDE ◽  
JACOB GISSINER ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Phenolic Resin ◽  
Mass Density ◽  
Carbon Composites ◽  
Mechanical And Thermal Properties ◽  
Phenolic Resins ◽  
Suitable Candidate ◽  
Mechanical Properties Prediction ◽  
Experimental Values

Carbon-carbon composites (CCCs) widely used in the aerospace and automotive industries due to their excellent mechanical and thermal properties. Phenolic resins have a relatively high carbon yield, which makes them a suitable candidate for CCCs manufacturing. Molecular Dynamics (MD) can further reduce costs by predicting properties of a material before manufacturing and testing. In the present work, a Molecular Dynamics (MD) model of a crosslinked phenolic resin was developed to predict mechanical properties by implementing the fix bond/react algorithm in LAMMPS. The predicted mass density (ρ) and Young’s Modulus (E) agree well with experimental values and highlights the validity of the topologybased approach to building stable molecular models of phenolic resins.

EFFECTS OF STOICHIOMETRY ON PROPERTIES OF DGEBF/DETDA EPOXY USING MOLECULAR DYNAMICS

2021 ◽  
Author(s):  
SAGAR PATIL ◽  
MICHAEL OLAYA ◽  
PRATHAMESH DESHPANDE ◽  
MARIANNA MAIARÙ ◽  
GREGORY ODEGARD
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Bulk Modulus ◽  
Mass Density ◽  
Strong Dependence ◽  
Crosslinking Density ◽  
Mechanical Deformation ◽  
Epoxy System ◽  
Reactive Interface

This article details the molecular modeling of full and off-stoichiometry models of the DGEBF/DETDA epoxy system using Molecular Dynamics to predict the mechanical properties as a function of the crosslinking density. The Reactive Interface Force Field (IFF-R) is implemented in this work to simulate mechanical deformation. The “fix bond/react” command in LAMMPS is used to simulate crosslinking between epoxy monomers. The results show that the predicted mass density, volumetric shrinkage, and bulk modulus have a strong dependence on the stoichiometry of the epoxy.

Flame-Retardant Properties of Polyester Fabrics Reinforced Phenolic Resin Modified with Silazanes Composites

2015 ◽  
Vol 1120-1121 ◽  
pp. 519-522
Author(s):  
Xiao Wen Ren ◽  
Ya Ping Zhu ◽  
Fan Wang ◽  
Hui Min Qi
Keyword(s):  
Mechanical Properties ◽  
Flexural Strength ◽  
Flame Retardant ◽  
Phenolic Resin ◽  
Oxygen Index ◽  
Phenolic Resins ◽  
Polyester Fabrics ◽  
Limited Oxygen Index ◽  
Flame Retardant Properties ◽  
Limited Oxygen

Phenolic resin modified with methylvinylcyclosilazanes (MVSZ) were prepared and their flame-retardant properties were investigated, and results exhibited that the Limited Oxygen Index (LOI) values increased with the content increasing of MVSZ, and the LOI reach to 40.8, when the content of MVSZ was 26.0%. The flame-retardant and mechanical properties of polyester fabrics reinforced phenolic resin modified with silazanes (PFMS) composites were measured, the results indicated that the LOI and flexural strength were enhanced compared with those of phenolic resins composites.

scholarly journals One-Step Densification of Carbon/Carbon Composites Impregnated with Pyrolysis Fuel Oil-Derived Mesophase Binder Pitches

2020 ◽  
Vol 6 (1) ◽  
pp. 5
Author(s):  
Jae-Yeon Yang ◽  
Jong-Hyun Park ◽  
Yun-Su Kuk ◽  
Byoung-Suhk Kim ◽  
Min-Kang Seo
Keyword(s):  
Mechanical Properties ◽  
Chemical Vapor ◽  
High Viscosity ◽  
Chemical Vapor Infiltration ◽  
Fuel Oil ◽  
Carbon Composites ◽  
Phenolic Resins ◽  
Mesophase Formation ◽  
Pyrolysis Fuel Oil ◽  
One Step

Carbon/carbon (C/C) composites are conventionally manufactured by liquid-phase impregnation (LPI), in which the binder pitches and phenolic resins are impregnated into the composites, and by chemical vapor infiltration (CVI). However, CVI has certain limitations in that expensive gases, such as methane and propane, are used and a long reaction time is required. Therefore, LPI is more widely used, as it employs economical pitches. In this study, the effects of one-step preparation on mechanical properties of C/C composites impregnated with mesophase binder pitches and phenolic resins have been investigated. The C/C composites containing four types of 20 wt.% mesophase binder pitches had differences in softening point (SP) and quinoline insoluble (QI) contents. After conducting trials on mesophase formation using different heat treatment temperatures and times, the best density and mechanical properties of the C/C composites were achieved using the mesophase binder pitches with 170 °C SP. However, when SP 200 °C was used, the density of the C/C composites was not further improved. This is because the binder pitches were not properly impregnated into the composites due to the high viscosity and QI of the binder pitches. Furthermore, the C/C composites fabricated with 20 wt.% pitch 2 exhibited the highest mechanical properties.

MOLECULAR DYNAMICS SIMULATIONS OF FURAN RESIN (POLYFURFURYL ALCOHOL): PREDICTING MECHANICAL PROPERTIES

2021 ◽  
Author(s):  
JOSH KEMPPAINEN ◽  
IVAN GALLEGOS ◽  
PRATHAMESH DESHPANDE ◽  
JACOB GISSINGER ◽  
GREGORY ODEGARD
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Acid Corrosion ◽  
Carbon Composites ◽  
Corrosion Resistant ◽  
Polyfurfuryl Alcohol ◽  
Furan Resin ◽  
Dynamics Simulations ◽  
Good Agreement

Furan resins can be used as precursor resin for Carbon-Carbon Composites but has also been used in adhesives, acid/corrosion resistant materials, and as an alternative fuel precursor [15]. This paper contains the most current understanding of the structure of furan resin and a Molecular Dynamics workflow for computationally simulating its polymerization with the 'fix bond/react' command implemented in LAMMPS. The predicted mechanical properties of the polymerized resin are in good agreement with the literature values.

scholarly journals Preparation of phenolic resin complexes

2006 ◽  
Vol 3 (1) ◽  
pp. 156-162
Author(s):  
Baghdad Science Journal
Keyword(s):  
Mechanical Properties ◽  
Phenolic Resin ◽  
Phenolic Resins

in this worl three types of complexed phenolic resins were prepared using various additives such as and improving the aim of this work higher mechanical properties this work is done

Mechanical properties of Ester- and Ether-DPhPC bilayers: a molecular dynamics study

2018 ◽  
Author(s):  
Ali Rasouli ◽  
Yousef Jamali ◽  
Omid Bavi ◽  
Hossein Nejat Pishkenari
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Lipid Bilayers ◽  
Ether Lipid ◽  
Dynamics Simulation ◽  
Ether Lipids ◽  
Ether Linkage ◽  
Liposomal Drug ◽  
Area Per Lipid ◽  
Experimental Values

Recently, a new liposomal drug delivery system has been proposed in which mechanosensitive ion channels are attached to superparamagnetic particles and used as nanovalves. However, in such system rise of temperature is inevitable which necessitates use of lipids with higher thermal and structural stability such as ether lipids. Hence, accurate measurement of their mechanical properties is essential. Herein, we examined the effect of the ether linkage on mechanical properties of ester- and ether-DPhPC lipid bilayers using all-atom molecular dynamics simulation. The value of area per lipid for the ester-DPhPC (80.8±0.1 (Å2)) is in agreement with experimental value (83.6±1.7 (Å2)). Moreover, although there are no experimental values available for the area per lipid of the ether-DPhPC, as anticipated, ether linkage decreased the area per lipid in the ether lipid bilayer. We used two approaches to calculate the area compressibility modulus both of which indicate a lower value for ester-DPhPC. These values are lower than those estimated in previous computational studies, but closer to the experimental values predicted for each monolayer.

Effect of Punching Density on the Mechanical and Thermal Properties of Needle-punched Nonwoven Carbon/Phenolic Composites

2002 ◽  
Vol 10 (7) ◽  
pp. 521-530 ◽  
Author(s):  
Tae Jin Kang ◽  
Kyung Ho Jung ◽  
Jong Kyoo Park ◽  
Jae Ryoun Youn ◽  
Seung Goo Lee
Keyword(s):  
Erosion Rate ◽  
Phenolic Resin ◽  
Tensile Tests ◽  
Carbon Composites ◽  
Mechanical And Thermal Properties ◽  
Ablation Resistance ◽  
Short Beam ◽  
Rate Of Increase ◽  
Beam Shear ◽  
Interlaminar Shear

The effects of changes in the fibre orientation on the mechanical properties of nonwoven composites were investigated through 3-point bending, short beam shear and tensile tests. Oxidized polyacrylonitrile(PAN) carded webs were needle-punched, and then carbonized to fabricate carbon composites with phenolic resin. The interlaminar shear, tensile and flexural strengths increased with increasing punching density. However, the rate of increase reduced and interlaminar shear and tensile strengths decreased with excessive punching density. The erosion rate and the insulation index were calculated by means of a torch test. The ablation resistance increased with increasing punching density, but no significant increase in the erosion rate with increasing punching density above 477 penetrations per square centimetre was found. The thermal conductivity of needle-punched nonwoven carbon/phenolic composites increased with increasing punching density.

scholarly journals Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins

2019 ◽  
Vol 3 (2) ◽  
pp. 32 ◽  
Author(s):  
Marcus Purse ◽  
Grace Edmund ◽  
Stephen Hall ◽  
Brendan Howlin ◽  
Ian Hamerton ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Force Field ◽  
Elevated Temperatures ◽  
Phenol Formaldehyde ◽  
Phenolic Resins ◽  
Reactive Molecular Dynamics ◽  
Atomistic Models ◽  
Suitable Combination ◽  
Experimental Values

The thermal decomposition of polyphenolic resins was studied by reactive molecular dynamics (RMD) simulation at elevated temperatures. Atomistic models of the polyphenolic resins to be used in the RMD were constructed using an automatic method which calls routines from the software package Materials Studio. In order to validate the models, simulated densities and heat capacities were compared with experimental values. The most suitable combination of force field and thermostat for this system was the Forcite force field with the Nosé–Hoover thermostat, which gave values of heat capacity closest to those of the experimental values. Simulated densities approached a final density of 1.05–1.08 g/cm3 which compared favorably with the experimental values of 1.16–1.21 g/cm3 for phenol-formaldehyde resins. The RMD calculations were run using LAMMPS software at temperatures of 1250 K and 3000 K using the ReaxFF force field and employing an in-house routine for removal of products of condensation. The species produced during RMD correlated with those found experimentally for polyphenolic systems and rearrangements to form cyclopropane moieties were observed. At the end of the RMD simulations a glassy carbon char resulted.

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