| 110 |
|
monolayer on Au and a solvent phase has yet to be studied. |
| 111 |
|
The comparatively low thermal flux through interfaces is |
| 112 |
|
difficult to measure with Equilibrium MD or forward NEMD simulation |
| 113 |
< |
methods. Therefore, the Reverse NEMD (RNEMD) methods would have the |
| 114 |
< |
advantage of having this difficult to measure flux known when studying |
| 115 |
< |
the thermal transport across interfaces, given that the simulation |
| 116 |
< |
methods being able to effectively apply an unphysical flux in |
| 117 |
< |
non-homogeneous systems. |
| 113 |
> |
methods. Therefore, the Reverse NEMD (RNEMD) |
| 114 |
> |
methods\cite{MullerPlathe:1997xw} would have the advantage of having |
| 115 |
> |
this difficult to measure flux known when studying the thermal |
| 116 |
> |
transport across interfaces, given that the simulation methods being |
| 117 |
> |
able to effectively apply an unphysical flux in non-homogeneous |
| 118 |
> |
systems. Garde and coworkers\cite{garde:nl2005,garde:PhysRevLett2009} |
| 119 |
> |
applied this approach to various liquid interfaces and studied how |
| 120 |
> |
thermal conductance (or resistance) is dependent on chemistry details |
| 121 |
> |
of interfaces, e.g. hydrophobic and hydrophilic aqueous interfaces. |
| 122 |
|
|
| 123 |
|
Recently, we have developed the Non-Isotropic Velocity Scaling (NIVS) |
| 124 |
|
algorithm for RNEMD simulations\cite{kuang:164101}. This algorithm |
