scholarly journals Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics

Polymers ◽  
2021 ◽  
Vol 13 (13) ◽  
pp. 2162
Author(s):  
Swapnil S. Bamane ◽  
Prashik S. Gaikwad ◽  
Matthew S. Radue ◽  
S. Gowtham ◽  
Gregory M. Odegard
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
High Performance ◽  
Elevated Temperatures ◽  
Material Design ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Material Surface ◽  
High Performance Polymer ◽  
Aliphatic Carbon

Resin/reinforcement wetting is a key parameter in the manufacturing of carbon nanotube (CNT)-based composite materials. Determining the contact angle between combinations of liquid resin and reinforcement surfaces is a common method for quantifying wettability. As experimental measurement of contact angle can be difficult when screening multiple high-performance resins with CNT materials such as CNT bundles or yarns, computational approaches are necessary to facilitate CNT composite material design. A molecular dynamics simulation method is developed to predict the contact angle of high-performance polymer resins on CNT surfaces dominated by aromatic carbon, aliphatic carbon, or a mixture thereof (amorphous carbon). Several resin systems are simulated and compared. The results indicate that the monomer chain length, chemical groups on the monomer, and simulation temperature have a significant impact on the predicted contact angle values on the CNT surface. Difunctional epoxy and cyanate ester resins show the overall highest levels of wettability, regardless of the aromatic/aliphatic nature of the CNT material surface. Tetrafunctional epoxy demonstrates excellent wettability on aliphatic-dominated surfaces at elevated temperatures. Bismaleimide and benzoxazine resins show intermediate levels of wetting, while typical molecular weights of polyether ether ketone demonstrate poor wetting on the CNT surfaces.

WETTING SIMULATIONS OF HIGH-PERFORMANCE POLYMER RESINS ON CARBON NANOTUBE SURFACES USING MOLECULAR DYNAMICS

2021 ◽  
Author(s):  
SWAPNIL BAMANE ◽  
PRASHIK GAIKWAD ◽  
MATTHEW RADUE ◽  
S. GOWTHAM ◽  
GREGORY ODEGARD
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Carbon Nanotube ◽  
High Performance ◽  
Material Design ◽  
High Performance Polymer ◽  
Wide Range ◽  
Structural Applications ◽  
Aliphatic Carbon ◽  
Key Parameter

There is a wide application of carbon nanotube (CNT) based composite materials for structural applications in the aerospace industry. CNT composites are often manufactured with high performance polymer resins as a matrix. Resin wettability with specific reinforcement types is a key parameter in manufacturing CNT composites. Wettability of a liquid resin and reinforcement combination is often measured and quantified by the contact angle. Various experimental methods have been developed to determine the contact angle which can be expensive while working with high-performance resins and CNT materials such as CNT yarns, bundles, or forests. Fortunately, computational simulations can greatly facilitate CNT composite material design by efficiently predicting the contact angle for a wide range of resins. In this study, a molecular dynamics (MD) framework is developed to determine the contact angle value of high-performance polymer resins on aromatic and aliphatic carbon surfaces (Figure 1). It is determined that monomer length and functional groups have a significant impact on the contact angle. Further, based on these results, qualitative deductions of contact angle values of highperformance resins on CNT materials with amorphous carbon content are made.

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation

Self-diffusion of lignite/water under different temperatures and pressure: A molecular dynamics study

2016 ◽  
Vol 30 (01) ◽  
pp. 1550253 ◽  
Author(s):  
Xinjian Liu ◽  
Yu Jin ◽  
Congliang Huang ◽  
Jingfeng He ◽  
Zhonghao Rao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water System ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Low Rank ◽  
Self Diffusion ◽  
Change Mechanism ◽  
Different Temperatures ◽  
Temperature And Pressure

Temperature and pressure have direct and remarkable implications for drying and dewatering effect of low rank coals such as lignite. To understand the microenergy change mechanism of lignite, the molecular dynamics simulation method was performed to study the self-diffusion of lignite/water under different temperatures and pressure. The results showed that high temperature and high pressure can promote the diffusion of lignite/water system, which facilitates the drying and dewatering of lignite. The volume and density of lignite/water system will increase and decrease with temperature increasing, respectively. Though the pressure within simulation range can make lignite density increase, the increasing pressure showed a weak impact on variation of density.

THE "FOLDING" BEHAVIORS OF HOMOPOLYMERS WITH ONE END FIXED

2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Conformational Changes ◽  
Canonical Ensemble ◽  
Interaction Strength ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Native Conformation ◽  
Collapse Temperature

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .

scholarly journals Molecular Dynamics Study on the Mechanism of Nanoscale Jet Instability Reaching Supercritical Conditions

2018 ◽  
Vol 8 (10) ◽  
pp. 1714 ◽  
Author(s):  
Qingfei Fu ◽  
Yunxiao Zhang ◽  
Chaojie Mo ◽  
Lijun Yang
Keyword(s):  
Molecular Dynamics ◽  
Growth Rate ◽  
Theoretical Result ◽  
Molecular Model ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Jet Instability ◽  
Subcritical Region ◽  
Thermodynamic Conditions ◽  
Spatio Temporal

This paper investigates the characteristics of a nitrogen jet (the thermodynamic conditions ranging from subcritical to supercritical) ejected into a supercritical nitrogen environment using the molecular dynamics (MD) simulation method. The thermodynamic properties of nitrogen obtained by molecular dynamics show good agreement with the Soave-Redlich-Kwong (SRK) equation of state (EOS). The agreement provides validation for this nitrogen molecular model. The molecular dynamics simulation of homogeneous nitrogen spray is carried out in different thermodynamic conditions from subcritical to supercritical, and a spatio-temporal evolution of the nitrogen spray is obtained. The interface of the nitrogen spray is determined at the point where the concentration of ejected fluid component reaches 50%, since the supercritical jet has no obvious vapor-liquid interface. A stability analysis of the transcritical jets shows that the disturbance growth rate of the shear layer coincides very well with the classical theoretical result at subcritical region. In the supercritical region, however, the growth rate obtained by molecular dynamics deviates from the theoretical result.

scholarly journals Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models

2021 ◽  
Vol 1 (1) ◽  
pp. 10
Author(s):  
Lukman Hakim ◽  
Irsandi Dwi Oka Kurniawan ◽  
Ellya Indahyanti ◽  
Irwansyah Putra Pradana
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Liquid Droplet ◽  
Center Of Mass ◽  
Contact Angles ◽  
Surface Wettability ◽  
Dynamics Simulation ◽  
Potential Models ◽  
Surface Hydrophilicity ◽  
Dynamics Simulations

The underlying principle of surface wettability has obtained great attentions for the development of novel functional surfaces. Molecular dynamics simulations has been widely utilized to obtain molecular-level details of surface wettability that is commonly quantified in term of contact angle of a liquid droplet on the surface. In this work, the sensitivity of contact angle calculation at various degrees of surface hydrophilicity to the adopted potential models of water: SPC/E, TIP4P, and TIP5P, is investigated. The simulation cell consists of a water droplet on a structureless surface whose hydrophilicity is modified by introducing a scaling factor to the water-surface interaction parameter. The simulation shows that the differences in contact angle described by the potential models are systematic and become more visible with the increase of the surface hydrophilicity. An alternative method to compute a contact angle based on the height of center-of-mass of the droplet is also evaluated, and the resulting contact angles are generally larger than those determined from the liquid-gas interfacial line.

Designing high performance polymer nanocomposites by incorporating robustness-controlled polymeric nanoparticles: insights from molecular dynamics

2022 ◽  
Author(s):  
Guangyi Hou ◽  
Sai Li ◽  
Jun Liu ◽  
Yun-Xuan Weng ◽  
Liqun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Polymer Nanocomposites ◽  
High Performance ◽  
Polymeric Nanoparticles ◽  
Polymer Nanoparticles ◽  
Polymer Matrices ◽  
Interesting Topic ◽  
High Performance Polymer

Introducing polymer nanoparticles into polymer matrices is an interesting topic, and the robustness of polymeric nanoparticles is very crucial for the properties of polymer nanocomposites (PNCs). In this study, by...

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