linjie/Paper_Uracil_collision
1
1
Fork 0
Code Issues Pull Requests Releases Wiki Activity

new

Browse Source
This commit is contained in:
linjie zheng 2020-03-12 17:00:58 +01:00
parent 1dbd7253d4
commit dc4a75d65c
1 changed files with 0 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
paper_UAR.tex
View File

@ -125,9 +125,6 @@
%% if an abstract is not used by the target journal. %% if an abstract is not used by the target journal.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{abstract} \begin{abstract}
test
A series of dynamics collision simulations between lowest-energy uracil protonated water clusters (H$_2$O)$_{n=3-7, 12}$UH$^+$ and Argon atom were performed with the self-consistent-charge density-functional based tight-binding {\bf remove acronyles in abvstract if not necessary ) : (SCC-DFTB)} method to make a deep exploration of the collision process. From the dynamics collision simulations, the trend of different types of fragments and location of the excess proton were observed. {\bf MR : remove the following sentence, details : Our initial geometries provided a reasonably uniform distribution of Argon projectiles around each uracil protonated water clusters leading Argon atom can collide at all the possible positions of each cluster. } The theoretical simulation data show that the proportion of neutral uracil molecule loss and total fragmentation cross sections are consistent with those in experiment. Additionally, we observed that up to 7 water molecules the clusters had a direct dissociation mechanism after collision \blue{whereas for 12 water molecules …...} Furthermore, the calculation results indicate the excess proton location is highly dependent on the initial isomer as stated in a previous study {\bf put a reference in full text} \blue{By conducting path-integral MD simulation, we finally observed that nuclear quantum effect XXX.} \blue{We are the first to perform this kind of simulation,} our dynamics collision simulations for predicting the type and amount of fragments and fragmentation cross sections of collision system provide a useful tool. A series of dynamics collision simulations between lowest-energy uracil protonated water clusters (H$_2$O)$_{n=3-7, 12}$UH$^+$ and Argon atom were performed with the self-consistent-charge density-functional based tight-binding {\bf remove acronyles in abvstract if not necessary ) : (SCC-DFTB)} method to make a deep exploration of the collision process. From the dynamics collision simulations, the trend of different types of fragments and location of the excess proton were observed. {\bf MR : remove the following sentence, details : Our initial geometries provided a reasonably uniform distribution of Argon projectiles around each uracil protonated water clusters leading Argon atom can collide at all the possible positions of each cluster. } The theoretical simulation data show that the proportion of neutral uracil molecule loss and total fragmentation cross sections are consistent with those in experiment. Additionally, we observed that up to 7 water molecules the clusters had a direct dissociation mechanism after collision \blue{whereas for 12 water molecules …...} Furthermore, the calculation results indicate the excess proton location is highly dependent on the initial isomer as stated in a previous study {\bf put a reference in full text} \blue{By conducting path-integral MD simulation, we finally observed that nuclear quantum effect XXX.} \blue{We are the first to perform this kind of simulation,} our dynamics collision simulations for predicting the type and amount of fragments and fragmentation cross sections of collision system provide a useful tool.
\end{abstract} \end{abstract}