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linjiez 2019-10-03 19:26:36 +02:00
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47
paper_UAR.tex
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@ -179,7 +179,7 @@ Formula of calculating the proportion of neutral uracil loss:
In this part, the proportion of neutral uracil molecule loss of each lowest-energy (H$_2$O)$_{n=3-7, 12}$UH$^+$ cluster by colliding with Ar atom will be discussed. No neutral uracil loss for (H$_2$O)$_{n=1-4}$UH$^+$, the evaporation of uracil starts at n=5, and becomes significant at n=6 were observed in experiment.\cite{Braud2019} In our calculations, the proportions of neutral uracil molecule loss extracted from 600(2R + 3) dynamics collision simulations for (H$_2$O)$_{n=3-7, 12}$UH$^+$ clusters were plotted in Figure \ref{fig:neutralUloss} as a function of number of water molecules n. As displayed in Figure \ref{fig:neutralUloss}, the overall trend of the proportion of neutral uracil molecule loss in theory is consistent with the one in experiment except the case n=5. The evaporation of neutral uracil molecule means the excess proton stayed in the water clusters. When n = 3-4, and 6-7 the neutral uracil loss increases with n. It indicates with the increase of the number of water molecules in the cluster, the excess proton is more likely to lie in the water cluster after collision.
\begin{figure}
\includegraphics[width=0.5\linewidth]{figure/neutralUloss}
\includegraphics[width=0.5\linewidth]{figure/Neutral_U_loss.eps}
\centering
\caption{Proportion of neutral uracil loss after collision of clusters (H$_2$O)$_{n=3-7, 12}$UH$^+$ with Ar from both theoretical (pink line) and experiment (green line) results.}
\label{fig:neutralUloss}
@ -258,7 +258,7 @@ The total fragmentation cross sections of mixed (H$_2$O)$_{n=3-7}$UH$^+$ cluster
If it needs to make a further detailed description of the total fragmentation cross sections?
\begin{figure}
\includegraphics[width=0.5\linewidth]{figure/crosssection}
\includegraphics[width=0.5\linewidth]{figure/cross-section.eps}
\centering
\caption{Total fragmentation cross section in both theory (pink line) and experiment (green line) of clusters (H$_2$O)$_{n=3-7}$UH$^+$ who the closest neutral uracil loss proportion compared with those in experiment.}
\label{fig:crosssection}
@ -273,15 +273,25 @@ As shown in Figure \ref{fig:mass_spec}, we didn’t get UH$^+$ but it was detect
As displayed in Figure \ref{fig:mass_spec}, the intensity of fragments (H$_2$O)$_{n=2-4}$UH$^+$ increase with the number of n which is in line with the results in experiment. It indicates the second lowest-energy cluster (H$_2$O)$_7$UH$^+$ has more chances to lose three water molecules than to lose six water molecules. The intensity of fragment (H$_2$O)$_5$UH$^+$ is close to it of fragment (H$_2$O)$_4$UH$^+$ in theory which agree with the one in experiment. The intensity of fragment (H$_2$O)$_6$UH$^+$ increases a lot compared with these of (H$_2$O)$_{n=2-5}$UH$^+$ in the calculated results but it is not so high in experiment, which indicates in our simulations, the dissociation of the second lowest-energy cluster (H$_2$O)$_7$UH$^+$ losing one water molecule is dominant. The parent cluster (H$_2$O)$_7$UH$^+$ has the highest ratio among all fragments, which is fully consistent with it in experiment. From the analyses of the mass spectrum in theory and experiment, it implies our simulations can quantitatively describe the fragment ratios.
\begin{figure}[h]
\includegraphics[width=0.5\linewidth, left]{figure/mass_spec.eps}
\raggedright
\caption{(a): Mass spectrum in theory of the charged fragments from the second lowest-energy cluster (H$_2$O)$_7$UH$^+$ with simulation time 15 ps (in red and are in blue); (b): Mass spectrum of the charged fragments of cluster (H$_2$O)$_7$UH$^+$ in experiment.}
\begin{figure}
\centering
\begin{subfigure}
\centering
\includegraphics[width=0.4\linewidth]{figure/mass_spec.eps}
% \raggedright
\label{fig:sub1}
\end{subfigure}
\begin{subfigure}
\centering
\includegraphics[width=0.45\linewidth]{figure/mass-experiment.png}
\label{fig:sub2}
\end{subfigure}
\caption{(a): Mass spectrum in theory of the charged fragments from the second lowest-energy cluster (H$_2$O)$_7$UH$^+$ with simulation time 15 ps (fragments (H$_2$O)$_n$H$^+$ are in red and fragments U(H$_2$O)$_n$H$^+$ are in blue); (b): Mass spectrum of the charged fragments of cluster (H$_2$O)$_7$UH$^+$ in experiment.}
\label{fig:mass_spec}
\end{figure}
%\begin{table}
% \begin{center}
% \caption{Fragment ratios in the total fragments from the %dissociation of the second lowest-energy cluster (H$_2$O)$_7$UH$^+$ % with simulation time 15 ps.}
@ -321,18 +331,33 @@ As displayed in Figure \ref{fig:mass_spec}, the intensity of fragments (H$_2$O)$
\end{table}
\begin{figure}
\includegraphics[width=0.8\linewidth]{figure/proporEachFrag_7_2.eps}
\includegraphics[width=0.8\linewidth]{figure/proporEachFrag-7-2.eps}
\centering
\caption{The proportions of the main fragment from the dissociation of the second lowest-energy parent cluster (H$_2$O)$_7$UH$^+$.}
\label{fig:proporEachFrag_7_2}
\label{fig:proporEachFrag-7-2}
\end{figure}
\begin{figure}
\includegraphics[width=0.8\linewidth]{figure/proporEachFrag_12_6.eps}
\includegraphics[width=0.8\linewidth]{figure/proporEachFrag-12-6.eps}
\centering
\caption{The proportions of the main fragment from the dissociation of the sixth lowest-energy parent cluster (H$_2$O)$_{12}$UH$^+$.}
\label{fig:proporEachFrag_12_6}
\label{fig:proporEachFrag-12-6}
\end{figure}
\begin{figure}
\includegraphics[width=0.8\linewidth]{figure/proporEachFrag-12-5-s1.eps}
\centering
\caption{The proportions of the main fragment from the dissociation of the fifth lowest-energy parent cluster (H$_2$O)$_{12}$UH$^+$.}
\label{fig:proporEachFrag-12-5-s1}
\end{figure}
\begin{figure}
\includegraphics[width=0.8\linewidth]{figure/proporEachFrag-12-2-s1.eps}
\centering
\caption{The proportions of the main fragment from the dissociation of the second lowest-energy parent cluster (H$_2$O)$_{12}$UH$^+$.}
\label{fig:proporEachFrag-12-2-s1}
\end{figure}
\textbf{Time-Dependent Proportion of Each Fragment}