Molecular Dynamics Studies of Homogeneous and Heterogeneous Thermal Bubble Nucleation

2014 ◽  
Vol 136 (4) ◽  
Author(s):  
Min Chen ◽  
Juekuan Yang ◽  
Yandong Gao ◽  
Yunfei Chen ◽  
Deyu Li

Thermal bubble nucleation was studied using molecular dynamics for both homogeneous and heterogeneous argon systems using isothermal-isobaric (NPT) and isothermal-isostress (NPzzT) ensembles. Unlike results using NVE and NVT ensembles, no stable nanoscale bubble exists in the NPT ensembles, but instead, the whole system changes into vapor phase. In homogeneous binary systems, reducing the interaction strength between alien atoms and argon atoms significantly decreases the nucleation temperature; however, enhancing the interaction strength only increases the nucleation temperature marginally. For nanoconfined heterogeneous NPzzT ensembles with liquid argon between two solid plates, the nucleation temperature increases as the channel height decreases if the channel height is less than ∼7.63 nm. More interestingly, in this regime, the bubble nucleation temperature could be significantly higher than the corresponding homogeneous nucleation temperature. This observation is different from the common expectation that homogeneous thermal bubble nucleation, as a result of fundamental thermodynamic instability, sets an upper limit for thermal bubble nucleation temperature under a given pressure. However, the result can be understood physically based on the more ordered arrangement of atoms, which corresponds to a higher potential energy barrier.

Author(s):  
Min Chen ◽  
Yunfei Chen ◽  
Juekuan Yang ◽  
Yandong Gao ◽  
Deyu Li

Thermal bubble nucleation was studied using molecular dynamics for both homogeneous and heterogeneous systems using isothermal-isobaric (NPT) and isothermal-isostress (NPzzT) ensembles. Simulation results indicate that homogeneous thermal bubble nucleation is induced from cavities occurring spontaneously in the liquid when the temperature exceeds the superheat limit. In contrast to published results using NVE and NVT ensembles, no stable nanoscale bubble exists in NPT ensembles, but instead, the whole system changes into vapor phase. For a heterogeneous system composed of a nanochannel with an initial distance of 3.49 nm between the two solid plates, it is found that if the liquid-solid interaction is equal to or stronger than that between liquid argon atoms, the bubble nucleation temperature of the confined liquid argon can be higher than the corresponding homogeneous nucleation temperature, because of the more ordered arrangement of atoms within two solid walls nanometers apart. This observation is in contradiction to the common understanding that homogeneous bubble nucleation temperature sets an upper limit for thermal phase change under a given pressure. Compared to the system where the liquid-solid interaction is the same as that between liquid argon atoms, the system with reduced liquid-solid interaction possesses a significantly reduced bubble nucleation temperature, while the system with enhanced liquid-solid interaction only has a marginally increased bubble nucleation temperature.


Coatings ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 420
Author(s):  
Giuseppina Raffaini

TiO2 is widely used in biomaterial implants. The topography, chemical and structural properties of titania surfaces are an important aspect to study. The size of TiO2 nanoparticles synthetized by sol–gel method can influence the responses in the biological environment, and by using appropriate heat treatments different contents of different polymorphs can be formed. Protein adsorption is a crucial step for the biological responses, involving, in particular, albumin, the most abundant blood protein. In this theoretical work, using molecular mechanics and molecular dynamics methods, the adsorption process of an albumin subdomain is reported both onto specific different crystallographic faces of TiO2 anatase and also on its ideal three-dimensional nanosized crystal, using the simulation protocol proposed in my previous theoretical studies about the adsorption process on hydrophobic ordered graphene-like or hydrophilic amorphous polymeric surfaces. The different surface chemistry of anatase crystalline faces and the nanocrystal topography influence the adsorption process, in particular the interaction strength and protein fragment conformation, then its biological activity. This theoretical study can be a useful tool to better understand how the surface chemistry, crystal structure, size and topography play a key role in protein adsorption process onto anatase surface so widely used as biomaterial.


2003 ◽  
Vol 125 (4) ◽  
pp. 687-692 ◽  
Author(s):  
Jung-Yeop Lee ◽  
Hong-Chul Park ◽  
Jung-Yeul Jung ◽  
Ho-Young Kwak

Nucleation temperatures on micro line heaters were measured precisely by obtaining the I-R (current-resistance) characteristic curves of the heaters. The bubble nucleation temperature on the heater with 3 μm width is higher than the superheat limit, while the temperature on the heater with broader width of 5 μm is considerably less than the superheat limit. The nucleation temperatures were also estimated by using the molecular cluster model for bubble nucleation on the cavity free surface with effect of contact angle. The bubble nucleation process was observed by microscope/35 mm camera unit with a flash light of μs duration.


2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .


2005 ◽  
Vol 1 (4) ◽  
pp. 204-209
Author(s):  
O.B. Malcıoğlu ◽  
Ş. Erkoç

The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry


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