This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
A new preprint design is coming!
We have improved readability, clarity, accessibility, and opportunities for engagement.
Original paper
License:
This work is licensed under a CC BY 4.0 License. Read Full License
In this work, we investigate the effect of silicon substrate and temperature on the ice formation through molecular dynamics simulations. It was found that silicon substrate accelerates the ice formation rate. Depending on the temperatures of the systems, the formation rate can be accelerate or decelerated. The obtained results showed that, as the temperature increased from the lowest temperature 100K to the highest temperature 220K, the number of water molecules transformed into ice decreased. We found that the hydrophobic property of silicon is not a barrier for approaching ice formation. The high correlation between Si and the hydrogen atoms of water molecules stimulated the ice formation on the surface of silicon and allowed the formation of amorphous ice directly on the surface of silicon. The temperature effect on ice formation was in distinguishing two different behaviors one from 100K to 180K and the second above 180K. These behaviors were related to the temperature of which amorphous ice is stable. The results of the average number of hydrogen bonds and their lifetime are in parallel with the results of the number density profiles that can best explain how silicon affects the ice formation. The coordination number of water molecules increased with the decrease of the temperature for silicon substrate which means that bigger ice clusters were found. The ice molecules, which were formed near the silicon substrate, are more recognized than that of the bulk. To better understand these effects, bulk systems were used as comparative systems.
Keywords
Silicon substrate, Molecular dynamics simulation, Ice formation, Temperature effect
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10
Figure 11
Figure 12
Figure 13
Figure 14
Figure 15
Figure 16
This is a list of supplementary files associated with this preprint. Click to download.
Loading...
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 01 Feb, 2021
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Learn more about our company.
A new preprint design is coming!
We have improved readability, clarity, accessibility, and opportunities for engagement.
This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Original paper
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 01 Feb, 2021
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
In this work, we investigate the effect of silicon substrate and temperature on the ice formation through molecular dynamics simulations. It was found that silicon substrate accelerates the ice formation rate. Depending on the temperatures of the systems, the formation rate can be accelerate or decelerated. The obtained results showed that, as the temperature increased from the lowest temperature 100K to the highest temperature 220K, the number of water molecules transformed into ice decreased. We found that the hydrophobic property of silicon is not a barrier for approaching ice formation. The high correlation between Si and the hydrogen atoms of water molecules stimulated the ice formation on the surface of silicon and allowed the formation of amorphous ice directly on the surface of silicon. The temperature effect on ice formation was in distinguishing two different behaviors one from 100K to 180K and the second above 180K. These behaviors were related to the temperature of which amorphous ice is stable. The results of the average number of hydrogen bonds and their lifetime are in parallel with the results of the number density profiles that can best explain how silicon affects the ice formation. The coordination number of water molecules increased with the decrease of the temperature for silicon substrate which means that bigger ice clusters were found. The ice molecules, which were formed near the silicon substrate, are more recognized than that of the bulk. To better understand these effects, bulk systems were used as comparative systems.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10
Figure 11
Figure 12
Figure 13
Figure 14
Figure 15
Figure 16
This is a list of supplementary files associated with this preprint. Click to download.
Loading...