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- Zolghadr, Amin Reza; Moosavi, Sedigheh Saddat
- RSC advances 2019 v.9 no.9 pp. 5197-5205
- Gibbs free energy; adsorption; endocytosis; energy; hydrophobicity; ion channels; lipid bilayers; molecular dynamics; nanogold; phospholipids; simulation models
- ... Molecular dynamics simulations of neutral gold nanoparticles (AuNPs) interacting with dipalmitoylphosphatidylcholine (DPPC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) membranes were studied using a model system. Spontaneous membrane insertion of AuNPs did not occur on the time scale of atomistic simulations. To overcome the limitations of time scale, we used a harmonic restraining ...
- Hasan, Mohammad Rashedul; Vo, Truong Quoc; Kim, BoHung
- RSC advances 2019 v.9 no.9 pp. 4948-4956
- adsorption; energy; heat tolerance; heat transfer; liquids; molecular dynamics; simulation models
- ... Heat transfer across an interface between a monolayer coated solid substrate and fluid has been extensively analyzed through a series of non-equilibrium molecular dynamics simulations. The effect of the monolayer was studied by varying its atomic mass (mM) and interaction energy between monolayer particles (εMM). Even though the fluid adsorption plays a role in heat transfer at the solid–fluid int ...