Structure and thermodynamics of the liquid–vapor interface of fluorocarbons and semifluorinated alkane diblocks: A molecular dynamics study

Hariharan, Arvind; Harris, Jonathan G.

doi:10.1063/1.467466

Cited by 58 publications

(83 citation statements)

References 32 publications

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“…Hariharan and Harris 23 presented a UA-based study in which their model could not capture surface-tension differences between decane and perfluorodecane. References [24][25][26] to that work 23 seem to suggest that this is caused by an inherent limitation of the UA method. However, the results in this work demonstrate that this is not the case; rather, the issue is with the specific UA model used and its parameterization.…”

Section: Resultsmentioning

confidence: 99%

Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation

Amat

2010

The Journal of Chemical Physics

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A molecular-dynamics study is presented to assess the performance of a united-atom model in the prediction of liquid-vapor interfacial properties for short-chain perfluoroalkanes and their alkane counterparts. In particular, the ability of this model to discriminate between the surface-energy values of these two types of compounds was investigated over a wide temperature range corresponding to the liquid-vapor region.Comparisons with available experimental data and surface-tension predictions given by other force-field parameterizations, including those based on the more computationally demanding all-atom method, were performed to gauge the viability of this model. It was found that the model used in this study captures qualitatively the expected behavior of surface energy between alkanes and perfluoroalkanes and yields values that are in excellent agreement with experimental data, especially in the high-temperature limit as the critical temperature is approached. 2

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Section: Resultsmentioning

confidence: 99%

Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation

Amat

2010

The Journal of Chemical Physics

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“…The good agreement indicates that the extended simple point charge (SPC/E) interaction potential for water molecules can yield good results in water MD simulations. Other successful efforts to predict surface tension from MD simulation data for other polyatomic species (i.e., nitrogen [8], hydrocarbons [13], and fluorocarbons [14]) also demonstrate that MD simulation can be a useful predictor of interfacial region thermophysics if it incorporates a physically realistic interaction potential model.…”

Section: A Review Of Heat Transfer Physicsmentioning

confidence: 99%

“…Carey et al [38][39][40] combined Eqs. (14) and (21) and used the fact that P ve -P sat (T d ) ,, 2s lv /r de to obtain the following form of the conservation of energy relation:…”

Section: A Review Of Heat Transfer Physics 13mentioning

confidence: 99%

“…(14). In the limit of long times, the steady-state energy exchange at the interface must satisfy conservation of energy.…”

Section: A Review Of Heat Transfer Physics 13mentioning

confidence: 99%

“…region properties for a variety of fluids, including Lennard-Jones fluids [5], argon [5][6][7][8], nitrogen [8], water [9,10], water and alcohol mixtures [11,12], hydrocarbons [13], and fluorocarbons [14].…”

Section: A Review Of Heat Transfer Physicsmentioning

confidence: 99%

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A Review of Heat Transfer Physics

Carey

Chen

Grigoropoulos

et al. 2008

Nanoscale & Microscale Thermophysical Eng.

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With rising science contents of the engineering research and education, we give examples of the quest for fundamental understanding of heat transfer at the atomic level. These include transport as well as interactions (energy conversion) involving phonon, electron, fluid particle, and photon (or electromagnetic wave). Examples are 1. development of MD and DSMC fluid simulations as tools in nanoscale and microscale thermophysical engineering. 2. nanoscale thermal radiation, where the characteristic structural size becomes comparable to or smaller than the radiation (electromagnetic) wavelength. 3. laser-based nanoprocessing, where the surface topography, texture, etc., are modified with nanometer lateral feature definition using pulsed laser beams and confining optical energy by coupling to near-field scanning optical microscopes. 4. photon-electron-phonon couplings in laser cooling of solids, where the thermal vibrational energy (phonon) is removed by the anti-Stokes fluorescence; i.e., the photons emitted by an optical material have a mean energy higher than that of the absorbed photons.Nanoscale and Microscale Thermophysical Engineering, 12: 1-60, 2008 Copyright Ó Taylor 5. exploring the limits of thermal transport in nanostructured materials using spectrally dependent phonon scattering and vibrational spectra mismatching, to impede a particular phonon bands.These examples suggest that the atomic-level heat transfer builds on and expands electromagnetism (EM), atomic-molecular-optical physics, and condensed-matter physics. The theoretical treatments include ab initio calculations, molecular dynamics simulations, Boltzmann transport theory, and near-field EM thermal emission prediction. Experimental methods include near-field microscopy.Heat transfer physics describes the kinetics of storage, transport, and transformation of microscale energy carriers (phonon, electron, fluid particle, and photon). Sensible heat is stored in the thermal motion of atoms in various phases of matter. The atomic energy states and their populations are described by the classical and the quantum statistical mechanics (partition function and combinatoric energy distribution probabilities). Transport of thermal energy by the microscale carriers is based on their particle, quasi-particle, and wave descriptions; their diffusion, flow, and propagation; and their scattering and transformation encountered as they travel. The mechanisms of energy transitions among these energy carriers, and their rates (kinetics), are governed by the match of their energies, their interaction probabilities, and the various hindering-mechanism rate (kinetics) limits. Conservation of energy describes the interplay among energy storage, transport, and conversion, from the atomic to the continuum scales.With advances in micro-and nanotechnology, heat transfer engineering of micro-and nanostructured systems has offered new opportunities for research and education. New journals, including Nanoscale and Microscale Thermophysical Engineering, have allowed communi...

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Amphilic Water‐Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless‐Steel Interfaces

et al. 2021

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A combined experimental and theoretical study has been carried out on the wetting and reactivity of water-lean carbon capture solvents on the surface of common column packing materials. Paradoxically, these solvents are found to be equally able to wet hydrophobic and hydrophilic surfaces. The solvents are amphiphilic and can adapt to any interfacial environment, owing to their inherent heterogeneous (nonionic/ionic) molecular structure. Ab initio molecular dynamics indicates that these structures enable the formation of a strong adlayer on the surface of hydrophilic surfaces like oxidized steel which promotes solvent decomposition akin to hydrolysis from surface oxides and hydroxides. This decomposition passivates the surface, making it effectively hydrophobic, and the decomposed solvent promotes leaching of the iron into the bulk fluid. This study links the wetting behavior to the observed corrosion of the steels by decomposition of solvent at steel interfaces. The overall affect is strongly dependent on the chemical composition of the solvent in that amines are stable, whereas imines and alcohols are not. Moreover, plastic packing shows little to no solvent degradation, but an equal degree of wetting.

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Structure and thermodynamics of the liquid–vapor interface of fluorocarbons and semifluorinated alkane diblocks: A molecular dynamics study

Cited by 58 publications

References 32 publications

Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation

Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation

A Review of Heat Transfer Physics

Amphilic Water‐Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless‐Steel Interfaces

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