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Tonnam Balankura edited section_Supporting_Info_begin_itemize__.tex
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\section{Supporting
Info} Information}
\subsection{Kinetic Wulff Plot}
\subsection{Potential of Mean Force Calculation}
\subsection{Transition-State Theory}
Using the framework of transition-state theory \cite{H_nggi_1990}, we can calculate the rate constant of atom flux from the PMF profile by
\begin{equation}
\label{eqn:tst}
k^{TST}_{A \rightarrow B}=\frac{1}{2}(\frac{2}{\pi \beta m})^{1/2} \frac{\int d\textbf{x} \Theta_A \delta^{\dagger}_{AB} \exp(-\beta V)}{\int d\textbf{x} \Theta_A \exp(-\beta V)},
\end{equation}
where $\textbf{x}$ is the 3\textit{N}-dimensional configuration of the \textit{N}-particle system, $\beta = 1/k_B T$, $m$ is the effective mass, $V$ is the potential energies, $\Theta_A$ has a value of one if the system is in state $\textbf{A}$ and is zero otherwise, $\delta^{\dagger}_{AB}$ is the delta function defining the location of the dividing hypersurface and it is considered to reside within the domain of $\textbf{A}$, and the factor of $1/2$ limits the flux to trajectories that are exiting from $\textbf{A}$. We neglect the recrossings of the dividing surface once the trajectories exits from $\textbf{A}$.
For our model, the dividing hypersurface is at the energy barrier, state $\textbf{A}$ is the local basin on the right side of the energy barrier, state $\textbf{B}$ is the energy minimum on the left side of the energy barrier, $\textbf{x}$ is the reaction coordinate, $m$ is the mass of one Ag atom, and $V$ is the potential of mean force. The domain space of state $A$ is the region within one $k_B T$ from the local basin. We calculated the rate constant of atom flux towards Ag111 and Ag100 to be 25.5 ns^{-1} and 12.2 ns^{-1}, respectively. From the rate constants calculate, the ratio of rate constants $\frac{k_{111}}{k_{100}}$ is 2.10.
\subsection{Absorbing Markov chain}
\begin{itemize}
\item Kinetic Wulff plot
\item PMF calculation
\item Absorbing Markov chain:
\end{itemize}
Absorbing Markov chain:
\begin{itemize}
\item Distance difference = 2.81 Angstrom
\item The exact location of the descending point is obtained from the first maxima from the bulk solution of the first derivative of the PMF profile.