Water film structure during rupture as revealed by MDS image analysis

• Autorzy: Truong N. T. , Dang L. X. , Lin C.-L. , Wang X. , Miller J. D.

Identyfikatory

DOI

10.5277/ppmp1890

• Języki publikacji: EN

Abstrakty

EN

The structure of thin water films during the rupture process was investigated by a new approach, which combines molecular dynamics simulation (MDS) with image processing analysis. The analysis procedure was developed to convert MDS trajectories to readable 3D images. The water films were studied at different thicknesses by MDS to determine the critical thickness at which the film ruptures. The potential energy of each specific film thickness during the simulation time was analyzed, and the results showed that the potential energy of stable films remained unchanged while the potential energy kept decreasing for films which ruptured during the simulation time. By applying the new procedure, the molecular porosity, which is defined as the void fraction between the volume of molecular pores in the water film and the total volume of the water film, was calculated. The results of molecular porosity for different film thicknesses during the simulation time suggested a critical molecular porosity as 49%. In other words, stable films have a molecular porosity of less than 49%. If a water film has a molecular porosity greater than 49%, rupture occurs during the simulation.

Słowa kluczowe

EN

image processing; molecular dynamics simulation; film stability; molecular porosity

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2018
• Tom: Vol. 54, iss. 4
• Strony: 1060--1069
• Opis fizyczny: Bibliogr. 21 poz., rys., tab.

Twórcy

autor

Truong N. T.

• University of Utah

autor

Dang L. X.

• Pacific Northwest National Laboratory

autor

Lin C.-L.

• University of Utah

autor

Wang X.

• University of Utah

autor

Miller J. D.

• University of Utah

Bibliografia

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Uwagi

PL

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).