Molecular dynamics simulations on adhesion energy of PDMS-silica interface caused by molecular structures and temperature

Gao, Pan; Pu, Wei; Wei, Pengchong; Kong, Miqiu

doi:10.1016/j.apsusc.2021.151930

Cited by 28 publications

(11 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Polydimethylsiloxane (PDMS) is widely used in various fields such as gecko-like sole adhesive materials, electronic skin, and medical materials, due to its characteristics of easy curing, low young's modulus, good chemical stability, and biocompatibility [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Improving Hydrophilicity and Adhesion of PDMS through Dopamine Modification Assisted by Carbon Dioxide Plasma

Zhong

et al. 2023

Coatings

View full text Add to dashboard Cite

In this paper, the carbon dioxide (CO2) plasma-assisted method was firstly developed for the preparation of dopamine coating polydimethylsiloxane (PDMS). The PDMS films were pre-treated by CO2 plasma at the power of 30–60 W for 5–10 min and then modified by dopamine for 18 h. The results showed that many polar groups such as C-O bonds, C=O bonds, and O-C=O bonds were introduced into the surface of PDMS films, which successfully promoted the formation of poly(dopamine) coating. Finally, the results of contact angle measurements showed that the surface of the plasma-assisted dopamine grafted samples changed from 118° to 64°. The shearing adhesion strength increased from 2.22 N/cm2 to 6.02 N/cm2, almost three times that of the original sample. This method provides a successful strategy for obtaining good poly(dopamine) coating layers on PDMS with strong hydrophilicity and shearing adhesion, which can be widely applied in the fields of medical and adhesive materials.

show abstract

Section: Introductionmentioning

confidence: 99%

Improving Hydrophilicity and Adhesion of PDMS through Dopamine Modification Assisted by Carbon Dioxide Plasma

Zhong

et al. 2023

Coatings

View full text Add to dashboard Cite

show abstract

“…This result is in agreement with those of other previous studies. 19 In contrast, the Ag NP in Figure 2b exhibited no shrinkage or atomic bonding, although the lattice structure disappeared after the collision with PDMS. This difference was caused by the lower intermolecular bonding energy of the PDMS atoms than that of the Ag atoms.…”

Section: Simulation Of Aerosol-deposited Ag Nps On Pdmsmentioning

confidence: 93%

“…MD simulations identify the atomic behavior and interactions and provide insights into the molecular relationships of Ag NPs and PDMS. , For the MD simulations, the atomic model of the deposition behavior was constructed by building an interface model that contained Ag NPs and the PDMS substrate. First, a spherical model with a single-crystal (unit cell) face-centered-cubic (FCC) lattice dimension of 4.09 Å was built for the Ag NPs.…”

Section: Methodsmentioning

confidence: 99%

Three-Dimensional Printing of Ag Nanoparticle Meshes for Antibacterial Activity

Song

Ahn

2023

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

Silver nanoparticles (Ag NPs) are decorated or encapsulated for use in antibacterial applications; however, their synthesis involves complex chemical processes. In this study, we developed a facile process for printing an Ag NP 3D microstructure to be applied as an antibacterial filter. The Ag NPs were printed in a mesh form using an aerodynamically focused nanomaterial (AFN) printing system. Unlike the conventional printing method, in the proposed method, the printed Ag NP mesh was peeled from a polydimethylsiloxane substrate. To examine this printing and peeling mechanism, molecular dynamics simulations were performed. In addition, characteristics of the Ag NP mesh were analyzed. The results of the analysis confirmed that the printed mesh retained the properties of Ag NPs. Meshes with various sizes and porosities were printed and their performance as an antibacterial filter was evaluated. Finally, a straw-shaped prototype water filter with three mesh layers was fabricated. A plate cultivated from a suspension filtered using this prototype contained zero active bacteria. This result indicates that the proposed Ag NP 3D printing process, which allows the preservation of antibacterial properties and has wide application scope, is an extensively viable process for manufacturing antibacterial microstructures.

show abstract

“…To further compare the adsorption differences of the four CNCs, the model of this part constrained the C–S–H body and ran the system for 3000 ps simulation. By fixing C–S–H, the vibration of atoms and the formation of interfacial bonds could be ignored and the adsorption conformation of CNC molecules along the Z -axis could be reflected in a more clearly way. , The same as the former simulation, the last 500 snapshots have achieved equilibrium (Figure S2 “Evolution of the radius of gyration with simulation time” in Supporting Information) and they were used to analyze CNC’s conformational properties and describe interfacial adsorption characteristics.…”

Section: Simulationmentioning

confidence: 99%

Effect of Modified Cellulose Nanocrystals on the Structure of Calcium Silicate Hydrate Studied by Molecular Dynamics Simulation and Experiment

Fan,

Zheng,

Liu

et al. 2023

Langmuir

View full text Add to dashboard Cite

The interfacial bonding of the four cellulose nanocrystals (CNCs) and calcium silicate hydrate (C−S−H) in vacuum and solution conditions was analyzed by molecular dynamics simulation. The binding energies were calculated, and the sources of interface strength were analyzed by the formation and lifetime of hydrogen bonds. The adsorption between CNC/ C−S−H was characterized by the movement of interfacial atoms and CNC's adsorption conformation. The types of the functional group determine the bonding of the CNC/C−S−H, and the interface adsorption in two simulation conditions both followed: CNC-C (carboxyl) > CNC-O (hydroxyl) > CNC-N (amino) > CNC-S (sulfonic). The bonding of the interface affects the load transferred between the matrix and CNC, which can be reflected in the overall mechanical properties of the mortar. The mechanical strength of the mortar is in line with the simulation results. CNC-C has the strongest reinforcement effect, while CNC-S has the weakness effect. In the solution simulation, there is almost no chemical adsorption between C−S−H and CNC-S; instead, CNC-S decreased the bonding between the matrix and reduced the strength of the sample. Scanning electron microscopy found that CNC was interspersed in the matrix, riveting the matrix and enhanced the stability of the mortar structure. The influence of CNC on the mortar structure was analyzed by the calcium to silicon ratio (C/S) and it was showed that CNC-C, CNC-O, and CNC-N have an enhancement effect, while CNC-S decreased the coherence of the cement matrix. Durability and nuclear magnetic resonance tests further verified the effect of the four CNCs on the structure of mortar, and results indicated that CNC-C, CNC-O, and CNC-N can control the growth of hydration crystals, fill the cracks, and reduced porosity of samples, while CNC-S reduces the compactness of hydration products and ultimately decreased the mechanical and durability properties of the mortar.

show abstract

Molecular dynamics simulations on adhesion energy of PDMS-silica interface caused by molecular structures and temperature

Cited by 28 publications

References 42 publications

Improving Hydrophilicity and Adhesion of PDMS through Dopamine Modification Assisted by Carbon Dioxide Plasma

Improving Hydrophilicity and Adhesion of PDMS through Dopamine Modification Assisted by Carbon Dioxide Plasma

Three-Dimensional Printing of Ag Nanoparticle Meshes for Antibacterial Activity

Effect of Modified Cellulose Nanocrystals on the Structure of Calcium Silicate Hydrate Studied by Molecular Dynamics Simulation and Experiment

Contact Info

Product

Resources

About