A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM)

2012 ◽  
Vol 137 (8) ◽  
pp. 084702 ◽  
Author(s):  
Anjan R. Nair ◽  
Sarith P. Sathian
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Tension ◽  
Simulation Method ◽  
Test Area ◽  
Solid Liquid

Non-Equilibrium Molecular Dynamics Simulation of the Rapid Solidification of Metals

1989 ◽  
Vol 159 ◽  
Author(s):  
Cliff F. Richardson ◽  
Paulette Clancy
Keyword(s):  
Molecular Dynamics ◽  
Picosecond Laser ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Non Equilibrium Molecular Dynamics ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Non Equilibrium

ABSTRACTThe ultra-rapid melting and subsequent resolidification of Embedded Atom Method models of the fcc metals copper and gold are followed using a Non-Equilibrium Molecular Dynamics computer simulation method. Results for the resolidification of an exposed (100) face of copper at room temperature are in good agreement with recent experiments using a picosecond laser. At T = 0.5 Tm, the morphology of the solid/liquid interface is shown to be similar to a Lennard-Jones model. The morphology of the crystal-vapor interface at 92% of Tm shows a significant disordering of the topmost layers. Difficulties with the EAM model for gold are observed. Comparison of the Baskes et al. and Oh and Johnson embedding functions are discussed.

Wettability Transition of a Liquid Droplet on Solid Surface With Nanoscale Inverted Triangular Grooves

2019 ◽  
Author(s):  
Meiling Cai ◽  
Yuxiu Li ◽  
Ying Chen ◽  
Jinliang Xu ◽  
Longyan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Transition State ◽  
Molecular Interaction ◽  
Liquid Droplet ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Potential Strength ◽  
Solid Liquid ◽  
Wetting Behaviors

Abstract Inspired by a few phenomena in nature such as the lotus leaf, red rose petal, gecko’s feet and Nepenthes Alata plant, much attention has been paid to use simple and feasible means to achieve remarkable wetting behaviour for many applications in various areas including self-cleaning for building exteriors and windshields, oil/water separation, anti-icing, liquid collecting, anti-fogging and anti-corrosion. Based on the established theoretical models, wetting behaviour of a liquid droplet obtained by molecular dynamics simulation method is generally in good agreement with the experimental results. In macro and micro scale, the previous theories can explain and predict the wetting behaviors well. However, these theories are invalid for nanoscale. It is essential to reveal the underlying physical mechanism of the wetting behaviors of the droplet on solid surface with nanoroughness. Extensive studies on nanosale wettability focus on the effect of nano structures on wettability state. Desired wetting behavior of rough material surface achieved by nanosize reentrant geometry like “T” or mushroom shape and other variant geometry with solid overhangs has been widely used in self-cleaning surfaces, heat exchange and many applications. For example, “T” shape groove with different depths and widths under nanoscale has been considered to confer superhydrophobicity to hydrophilic surfaces gradually. In this paper, wettability transition of a liquid droplet on geometrically heterogeneous solid substrate with nanoscale structures of inverted triangular grooves is investigated by using molecular dynamics simulation method under the parameter space spanned by structure geometry and solid-liquid molecular interaction potential strength. Three wettability states, namely Cassie nonwetting state, Cassie-to-Wenzel transition state and Wenzel wetting state, are identified with various geometries and potential strength. For Cassie nonwetting state, increasing height of the triangles has less effect on wettability transition with weak solid-liquid molecular interaction. Besides, the Cassie nonwetting state is less sensitive to different interval between the triangles as solid-liquid molecular interaction is weak. For Cassie-to-Wenzel transition state, increasing height of the triangles and decreasing interval between the triangles decrease wettability. For Wenzel wetting state, increasing interval between the triangles with low height increases wettability. With strong solid-liquid molecular interaction, different interval between the triangles results in wetting state transition from Wenzel to transition state. What’s more, liquid droplet changes its state from Wenzel wetting state to Cassie-to-Wenzel transition state with increasing height of the triangles or decreasing interval between the triangles. Three wettability transition regions are identified in the parameter space.

scholarly journals Mechanism of active silica nanofluids based on interface-regulated effect during spontaneous imbibition

2021 ◽  
Author(s):  
Xu-Guang Song ◽  
Ming-Wei Zhao ◽  
Cai-Li Dai ◽  
Xin-Ke Wang ◽  
Wen-Jiao Lv
Keyword(s):  
Contact Angle ◽  
Interfacial Tension ◽  
Oil Recovery ◽  
Dynamic Contact Angle ◽  
Liquid Interface ◽  
Spontaneous Imbibition ◽  
Wettability Alteration ◽  
Low Permeability ◽  
Oil Water ◽  
Solid Liquid

AbstractThe ultra-low permeability reservoir is regarded as an important energy source for oil and gas resource development and is attracting more and more attention. In this work, the active silica nanofluids were prepared by modified active silica nanoparticles and surfactant BSSB-12. The dispersion stability tests showed that the hydraulic radius of nanofluids was 58.59 nm and the zeta potential was − 48.39 mV. The active nanofluids can simultaneously regulate liquid–liquid interface and solid–liquid interface. The nanofluids can reduce the oil/water interfacial tension (IFT) from 23.5 to 6.7 mN/m, and the oil/water/solid contact angle was altered from 42° to 145°. The spontaneous imbibition tests showed that the oil recovery of 0.1 wt% active nanofluids was 20.5% and 8.5% higher than that of 3 wt% NaCl solution and 0.1 wt% BSSB-12 solution. Finally, the effects of nanofluids on dynamic contact angle, dynamic interfacial tension and moduli were studied from the adsorption behavior of nanofluids at solid–liquid and liquid–liquid interface. The oil detaching and transporting are completed by synergistic effect of wettability alteration and interfacial tension reduction. The findings of this study can help in better understanding of active nanofluids for EOR in ultra-low permeability reservoirs.

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation
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