scholarly journals Cross-over in the dynamics of polymer confined between two liquids of different viscosity

2019 ◽  
Vol 9 (3) ◽  
pp. 20180074 ◽  
Author(s):  
Giuliana Giunta ◽  
Paola Carbone
Keyword(s):  
Dynamic Behaviour ◽  
High Viscosity ◽  
Polymer Dynamics ◽  
Liquid Interfaces ◽  
Immiscible Liquids ◽  
Molecular Weights ◽  
Dilute Polymer Solutions ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Solid Liquid

Using molecular dynamics simulations, we analysed the polymer dynamics of chains of different molecular weights entrapped at the interface between two immiscible liquids. We showed that on increasing the viscosity of one of the two liquids the dynamic behaviour of the chain changes from a Zimm-like dynamics typical of dilute polymer solutions to a Rouse-like dynamics where hydrodynamic interactions are screened. We observed that when the polymer is in contact with a high viscosity liquid, the number of solvent molecules close to the polymer beads is reduced and ascribed the screening effect to this reduced number of polymer–solvent contacts. For the longest chain simulated, we calculated the distribution of loop length and compared the results with the theoretical distribution developed for solid/liquid interfaces. We showed that the polymer tends to form loops (although flat against the interface) and that the theory works reasonably well also for liquid/liquid interfaces.

Heat Transfer Across Crystalline and Amorphous Silicon Surfaces in Contact With Water and the Effects of the Interfacial Liquid Structuring

2018 ◽  
Author(s):  
Luis E. Paniagua-Guerra ◽  
C. Ulises Gonzalez-Valle ◽  
Bladimir Ramos-Alvarado
Keyword(s):  
Heat Transfer ◽  
Amorphous Silicon ◽  
Linear Response Theory ◽  
Silicon Surfaces ◽  
Liquid Interfaces ◽  
Thermal Boundary Conductance ◽  
Wide Range ◽  
Out Of Plane ◽  
Dynamics Simulations ◽  
Solid Liquid

The understanding of nanoscale heat transfer across solid-liquid interfaces poses similar challenges as solid-solid interfaces; however, the higher mobility of liquid particles increases the complexity of this problem. It has been observed that liquid particles tend to form organized structures in the vicinity of solid surfaces; additionally, the formation of such structures has been reported to correlate with heat transfer across interfaces. Classical molecular dynamics simulations were used to investigate the behavior of liquid water in contact with crystalline and amorphous silicon. The in-plane and out-of-plane structure of interfacial water was characterized under different artificial wettability conditions, i.e., the silicon-water interaction potentials were calibrated to reproduce a wide range of wettability conditions. The change in the vibrational density of states was analyzed in order to quantify the mismatch between modes on both sides of the solid-liquid interfaces. Linear response theory was used to calculate the thermal boundary conductance at the different interfaces and a correlation was found between surface chemistry and heat transfer.

scholarly journals Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces

2017 ◽  
Vol 146 (24) ◽  
pp. 244507 ◽  
Author(s):  
M. Morciano ◽  
M. Fasano ◽  
A. Nold ◽  
C. Braga ◽  
P. Yatsyshin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Liquid Interfaces ◽  
Dynamics Simulations ◽  
Solid Liquid

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces

2016 ◽  
Vol 18 (41) ◽  
pp. 28704-28725 ◽  
Author(s):  
Suresh Kondati Natarajan ◽  
Jörg Behler
Keyword(s):  
Neural Network ◽  
Molecular Dynamics ◽  
Density Functional ◽  
Dynamics Simulation ◽  
High Dimensional ◽  
Liquid Interfaces ◽  
Functional Theory ◽  
Copper Surfaces ◽  
Dynamics Simulations ◽  
Solid Liquid

Molecular dynamics simulation of the water–copper interface have been carried out using high-dimensional neural network potential based on density functional theory.

Sign in / Sign up

Export Citation Format

Share Document