scholarly journals TO THE PROBLEM OF STABILITY OF NANOSCALE ISLAND FILMS AND EXTENDED FILMS WITH NANOSIZED THICKNESS

Author(s):  
Владимир Михайлович Самсонов ◽  
Игорь Владимирович Талызин

Геометрическая нестабильность наноразмерных островковых пленок интерпретируется как проявление явления смачивания в твердом состоянии, а нестабильность сплошных пленок, наноразмерных по толщине, - как следствие десмачивания в твердом состоянии. С использованием молекулярно-динамического эксперимента исследованы закономерности и механизмы растекания твердых наночастиц Pb по различным граням Си при температуре, на 10 К ниже температуры плавления наночастиц выбранного размера (10 нм). Полученные в молекулярнодинамических экспериментах результаты сравниваются с экспериментальными данными, относящимися к микрочастицам Pb размером 5 -10 мкм. Установлено, что в одной и той же системе «островок-подложка» могут одновременно наблюдаться оба явления: смачивания в твердом состоянии и десмачивания в твердом состоянии. The geometric instability of nanoscale island films is interpreted as a manifestation of the solid state wetting phenomenon, and instability of continuous extended films with nanosized thickness as a consequence of the solid state dewetting. Using molecular dynamics experiment, regularities and mechanisms are investigated of spreading of Pb solid nanoparticles on different Cu faces at a temperature 10 K below the melting temperature of nanoparticles of the chosen size (10 nm). The results obtained in molecular dynamics experiments are compared with experimental data for Pb microparticles of 5 -10 pm in size. It has been also established that in the same «island -substrate» system both solid state wetting and solid state dewetting phenomena can simultaneously take place.

Author(s):  
И.В. Талызин ◽  
М.В. Самсонов ◽  
В.М. Самсонов ◽  
М.Ю. Пушкарь ◽  
В.В. Дронников

Size dependence of the melting temperature of Si nanoparticles has been investigated combining molecular dynamics and thermodynamic simulation based on Thomson’s formula. The results of the atomistic simulation obtained by using the Stillinger-Weber potential agree with the results of other authors and with the thermodynamic simulation results predicting that the melting temperature T_m of Si nanoparticles diminishes under increasing their reciprocal radius R^(-1) following to the linear law. The available experimental data predict much lower values of T_m, including underestimated values of the limiting value T_m^((∞)) found by means of the linear extrapolation of experimental dots to R^(-1)→0 (i.e. to the particle radius R→∞), and the underestimation of T_m^((∞)) ranges from 200 to 300 K in comparison with the melting point 1688 K of the bulk crystalline Si. Taking into account the results obtained and their comparison with available results of other authors, a conclusion is made that molecular dynamics results, obtained by using the Stillinger-Weber potential, should be more adequate than the available experimental data on the melting temperature of Si nanoparticles.


2021 ◽  
Author(s):  
Long Cao ◽  
Han-Ling Guo ◽  
Rui Lian Lin ◽  
Li-Fei Tian ◽  
Zhi-Hua Zhang ◽  
...  

Using multiple techniques, this work studied the binding behaviors of decamethylcucurbit[5]uril (Me10Q[5]) with o-, m- and p-phenylenediamine (PDA) isomers both in solid state and in aqueous solution. Experimental data indicate...


Author(s):  
Maryam Reisjalali ◽  
J. Javier Burgos-Marmol ◽  
Rex Manurung ◽  
Alessandro Troisi

The microscopic structure of high mobility semiconducting polymers is known to be essential for their performance but it cannot be easily deduced from the available experimental data. A series of...


2016 ◽  
Vol 18 (37) ◽  
pp. 25806-25816 ◽  
Author(s):  
Carlos Navarro-Retamal ◽  
Anne Bremer ◽  
Jans Alzate-Morales ◽  
Julio Caballero ◽  
Dirk K. Hincha ◽  
...  

Unfolding of intrinsically unstructured full-length LEA proteins in a differentially crowded environment can be modeled by 30 ns MD simulations in accordance with experimental data.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hua Shu ◽  
Jiangtao Li ◽  
Yucheng Tu ◽  
Junjian Ye ◽  
Junyue Wang ◽  
...  

AbstractThe sound velocities of water in the Hugoniot states are investigated by laser shock compression of precompressed water in a diamond anvil cell. The obtained sound velocities in the off-Hugoniot region of liquid water at precompressed conditions are used to test the predictions of quantum molecular dynamics (QMD) simulations and the SESAME equation-of-state (EOS) library. It is found that the prediction of QMD simulations agrees with the experimental data while the prediction of SESAME EOS library underestimates the sound velocities probably due to its improper accounting for the ionization processes.


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