Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4849135
Keywords
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Funding
- City University of New York High Performance Computing Center under NSF [CNS-0855217, CNS-0958379]
- National Science Foundation [CBET-1067501, PREM DMR-0934206]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0934206] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1067501] Funding Source: National Science Foundation
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Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at different angular orientations of the nanoparticle. Due to their atomistic nature, the studied nanoparticles present both microscale and macroscale geometrical features and cannot be accurately modeled as a perfectly smooth body (e.g., spheres and cylinders). Under certain physical conditions, microscale features can produce free energy barriers that are much larger than the thermal energy of the surrounding media. The presence of these energy barriers can effectively lock the particle at specific angular orientations with respect to the liquid-liquid interface. This work provides new insights on the rotational dynamics of Brownian particles at liquid interfaces and suggests possible strategies to exploit the effects of microscale features with given geometric characteristics. (C) 2014 AIP Publishing LLC.
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