manu_with_reference
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figure/mass_spec-eps-converted-to.pdf
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835
figure/mass_spec.png
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835
figure/mass_spec.png
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Rounded { currentlinewidth 0.75 mul sub dup 0 le { pop 0.01 } if } if
|
||||
} def
|
||||
/dl2 {
|
||||
10.0 Dashlength userlinewidth gnulinewidth div mul mul mul
|
||||
Rounded { currentlinewidth 0.75 mul add } if
|
||||
} def
|
||||
/hpt_ 31.5 def
|
||||
/vpt_ 31.5 def
|
||||
/hpt hpt_ def
|
||||
/vpt vpt_ def
|
||||
/doclip {
|
||||
ClipToBoundingBox {
|
||||
newpath 50 50 moveto 554 50 lineto 554 770 lineto 50 770 lineto closepath
|
||||
clip
|
||||
} if
|
||||
} def
|
||||
%
|
||||
% Gnuplot Prolog Version 5.1 (Oct 2015)
|
||||
%
|
||||
%/SuppressPDFMark true def
|
||||
%
|
||||
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|
||||
/L {lineto} bind def
|
||||
/R {rmoveto} bind def
|
||||
/V {rlineto} bind def
|
||||
/N {newpath moveto} bind def
|
||||
/Z {closepath} bind def
|
||||
/C {setrgbcolor} bind def
|
||||
/f {rlineto fill} bind def
|
||||
/g {setgray} bind def
|
||||
/Gshow {show} def % May be redefined later in the file to support UTF-8
|
||||
/vpt2 vpt 2 mul def
|
||||
/hpt2 hpt 2 mul def
|
||||
/Lshow {currentpoint stroke M 0 vshift R
|
||||
Blacktext {gsave 0 setgray textshow grestore} {textshow} ifelse} def
|
||||
/Rshow {currentpoint stroke M dup stringwidth pop neg vshift R
|
||||
Blacktext {gsave 0 setgray textshow grestore} {textshow} ifelse} def
|
||||
/Cshow {currentpoint stroke M dup stringwidth pop -2 div vshift R
|
||||
Blacktext {gsave 0 setgray textshow grestore} {textshow} ifelse} def
|
||||
/UP {dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def
|
||||
/hpt2 hpt 2 mul def /vpt2 vpt 2 mul def} def
|
||||
/DL {Color {setrgbcolor Solid {pop []} if 0 setdash}
|
||||
{pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse} def
|
||||
/BL {stroke userlinewidth 2 mul setlinewidth
|
||||
Rounded {1 setlinejoin 1 setlinecap} if} def
|
||||
/AL {stroke userlinewidth 2 div setlinewidth
|
||||
Rounded {1 setlinejoin 1 setlinecap} if} def
|
||||
/UL {dup gnulinewidth mul /userlinewidth exch def
|
||||
dup 1 lt {pop 1} if 10 mul /udl exch def} def
|
||||
/PL {stroke userlinewidth setlinewidth
|
||||
Rounded {1 setlinejoin 1 setlinecap} if} def
|
||||
3.8 setmiterlimit
|
||||
% Classic Line colors (version 5.0)
|
||||
/LCw {1 1 1} def
|
||||
/LCb {0 0 0} def
|
||||
/LCa {0 0 0} def
|
||||
/LC0 {1 0 0} def
|
||||
/LC1 {0 1 0} def
|
||||
/LC2 {0 0 1} def
|
||||
/LC3 {1 0 1} def
|
||||
/LC4 {0 1 1} def
|
||||
/LC5 {1 1 0} def
|
||||
/LC6 {0 0 0} def
|
||||
/LC7 {1 0.3 0} def
|
||||
/LC8 {0.5 0.5 0.5} def
|
||||
% Default dash patterns (version 5.0)
|
||||
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|
||||
/LTw {PL [] 1 setgray} def
|
||||
/LTb {PL [] LCb DL} def
|
||||
/LTa {AL [1 udl mul 2 udl mul] 0 setdash LCa setrgbcolor} def
|
||||
/LT0 {PL [] LC0 DL} def
|
||||
/LT1 {PL [2 dl1 3 dl2] LC1 DL} def
|
||||
/LT2 {PL [1 dl1 1.5 dl2] LC2 DL} def
|
||||
/LT3 {PL [6 dl1 2 dl2 1 dl1 2 dl2] LC3 DL} def
|
||||
/LT4 {PL [1 dl1 2 dl2 6 dl1 2 dl2 1 dl1 2 dl2] LC4 DL} def
|
||||
/LT5 {PL [4 dl1 2 dl2] LC5 DL} def
|
||||
/LT6 {PL [1.5 dl1 1.5 dl2 1.5 dl1 1.5 dl2 1.5 dl1 6 dl2] LC6 DL} def
|
||||
/LT7 {PL [3 dl1 3 dl2 1 dl1 3 dl2] LC7 DL} def
|
||||
/LT8 {PL [2 dl1 2 dl2 2 dl1 6 dl2] LC8 DL} def
|
||||
/SL {[] 0 setdash} def
|
||||
/Pnt {stroke [] 0 setdash gsave 1 setlinecap M 0 0 V stroke grestore} def
|
||||
/Dia {stroke [] 0 setdash 2 copy vpt add M
|
||||
hpt neg vpt neg V hpt vpt neg V
|
||||
hpt vpt V hpt neg vpt V closepath stroke
|
||||
Pnt} def
|
||||
/Pls {stroke [] 0 setdash vpt sub M 0 vpt2 V
|
||||
currentpoint stroke M
|
||||
hpt neg vpt neg R hpt2 0 V stroke
|
||||
} def
|
||||
/Box {stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M
|
||||
0 vpt2 neg V hpt2 0 V 0 vpt2 V
|
||||
hpt2 neg 0 V closepath stroke
|
||||
Pnt} def
|
||||
/Crs {stroke [] 0 setdash exch hpt sub exch vpt add M
|
||||
hpt2 vpt2 neg V currentpoint stroke M
|
||||
hpt2 neg 0 R hpt2 vpt2 V stroke} def
|
||||
/TriU {stroke [] 0 setdash 2 copy vpt 1.12 mul add M
|
||||
hpt neg vpt -1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt 1.62 mul V closepath stroke
|
||||
Pnt} def
|
||||
/Star {2 copy Pls Crs} def
|
||||
/BoxF {stroke [] 0 setdash exch hpt sub exch vpt add M
|
||||
0 vpt2 neg V hpt2 0 V 0 vpt2 V
|
||||
hpt2 neg 0 V closepath fill} def
|
||||
/TriUF {stroke [] 0 setdash vpt 1.12 mul add M
|
||||
hpt neg vpt -1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt 1.62 mul V closepath fill} def
|
||||
/TriD {stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
|
||||
hpt neg vpt 1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt -1.62 mul V closepath stroke
|
||||
Pnt} def
|
||||
/TriDF {stroke [] 0 setdash vpt 1.12 mul sub M
|
||||
hpt neg vpt 1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt -1.62 mul V closepath fill} def
|
||||
/DiaF {stroke [] 0 setdash vpt add M
|
||||
hpt neg vpt neg V hpt vpt neg V
|
||||
hpt vpt V hpt neg vpt V closepath fill} def
|
||||
/Pent {stroke [] 0 setdash 2 copy gsave
|
||||
translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
|
||||
closepath stroke grestore Pnt} def
|
||||
/PentF {stroke [] 0 setdash gsave
|
||||
translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
|
||||
closepath fill grestore} def
|
||||
/Circle {stroke [] 0 setdash 2 copy
|
||||
hpt 0 360 arc stroke Pnt} def
|
||||
/CircleF {stroke [] 0 setdash hpt 0 360 arc fill} def
|
||||
/C0 {BL [] 0 setdash 2 copy moveto vpt 90 450 arc} bind def
|
||||
/C1 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 0 90 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C2 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 90 180 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C3 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 0 180 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C4 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 180 270 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C5 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 0 90 arc
|
||||
2 copy moveto
|
||||
2 copy vpt 180 270 arc closepath fill
|
||||
vpt 0 360 arc} bind def
|
||||
/C6 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 90 270 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C7 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 0 270 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C8 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 270 360 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C9 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 270 450 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
|
||||
2 copy moveto
|
||||
2 copy vpt 90 180 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C11 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 0 180 arc closepath fill
|
||||
2 copy moveto
|
||||
2 copy vpt 270 360 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C12 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 180 360 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C13 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 0 90 arc closepath fill
|
||||
2 copy moveto
|
||||
2 copy vpt 180 360 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/C14 {BL [] 0 setdash 2 copy moveto
|
||||
2 copy vpt 90 360 arc closepath fill
|
||||
vpt 0 360 arc} bind def
|
||||
/C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
|
||||
vpt 0 360 arc closepath} bind def
|
||||
/Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
|
||||
neg 0 rlineto closepath} bind def
|
||||
/Square {dup Rec} bind def
|
||||
/Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def
|
||||
/S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def
|
||||
/S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def
|
||||
/S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def
|
||||
/S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def
|
||||
/S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def
|
||||
/S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill
|
||||
exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def
|
||||
/S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def
|
||||
/S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
|
||||
2 copy vpt Square fill Bsquare} bind def
|
||||
/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def
|
||||
/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def
|
||||
/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
|
||||
Bsquare} bind def
|
||||
/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
|
||||
Bsquare} bind def
|
||||
/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def
|
||||
/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
|
||||
2 copy vpt Square fill Bsquare} bind def
|
||||
/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
|
||||
2 copy exch vpt sub exch vpt Square fill Bsquare} bind def
|
||||
/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def
|
||||
/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def
|
||||
/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def
|
||||
/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def
|
||||
/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def
|
||||
/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def
|
||||
/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def
|
||||
/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def
|
||||
/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def
|
||||
/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def
|
||||
/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def
|
||||
/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def
|
||||
/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def
|
||||
/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def
|
||||
/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def
|
||||
/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def
|
||||
/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def
|
||||
/DiaE {stroke [] 0 setdash vpt add M
|
||||
hpt neg vpt neg V hpt vpt neg V
|
||||
hpt vpt V hpt neg vpt V closepath stroke} def
|
||||
/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M
|
||||
0 vpt2 neg V hpt2 0 V 0 vpt2 V
|
||||
hpt2 neg 0 V closepath stroke} def
|
||||
/TriUE {stroke [] 0 setdash vpt 1.12 mul add M
|
||||
hpt neg vpt -1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt 1.62 mul V closepath stroke} def
|
||||
/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M
|
||||
hpt neg vpt 1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt -1.62 mul V closepath stroke} def
|
||||
/PentE {stroke [] 0 setdash gsave
|
||||
translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
|
||||
closepath stroke grestore} def
|
||||
/CircE {stroke [] 0 setdash
|
||||
hpt 0 360 arc stroke} def
|
||||
/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def
|
||||
/DiaW {stroke [] 0 setdash vpt add M
|
||||
hpt neg vpt neg V hpt vpt neg V
|
||||
hpt vpt V hpt neg vpt V Opaque stroke} def
|
||||
/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M
|
||||
0 vpt2 neg V hpt2 0 V 0 vpt2 V
|
||||
hpt2 neg 0 V Opaque stroke} def
|
||||
/TriUW {stroke [] 0 setdash vpt 1.12 mul add M
|
||||
hpt neg vpt -1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt 1.62 mul V Opaque stroke} def
|
||||
/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M
|
||||
hpt neg vpt 1.62 mul V
|
||||
hpt 2 mul 0 V
|
||||
hpt neg vpt -1.62 mul V Opaque stroke} def
|
||||
/PentW {stroke [] 0 setdash gsave
|
||||
translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
|
||||
Opaque stroke grestore} def
|
||||
/CircW {stroke [] 0 setdash
|
||||
hpt 0 360 arc Opaque stroke} def
|
||||
/BoxFill {gsave Rec 1 setgray fill grestore} def
|
||||
/Density {
|
||||
/Fillden exch def
|
||||
currentrgbcolor
|
||||
/ColB exch def /ColG exch def /ColR exch def
|
||||
/ColR ColR Fillden mul Fillden sub 1 add def
|
||||
/ColG ColG Fillden mul Fillden sub 1 add def
|
||||
/ColB ColB Fillden mul Fillden sub 1 add def
|
||||
ColR ColG ColB setrgbcolor} def
|
||||
/BoxColFill {gsave Rec PolyFill} def
|
||||
/PolyFill {gsave Density fill grestore grestore} def
|
||||
/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def
|
||||
%
|
||||
% PostScript Level 1 Pattern Fill routine for rectangles
|
||||
% Usage: x y w h s a XX PatternFill
|
||||
% x,y = lower left corner of box to be filled
|
||||
% w,h = width and height of box
|
||||
% a = angle in degrees between lines and x-axis
|
||||
% XX = 0/1 for no/yes cross-hatch
|
||||
%
|
||||
/PatternFill {gsave /PFa [ 9 2 roll ] def
|
||||
PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
|
||||
PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
|
||||
TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse
|
||||
clip
|
||||
currentlinewidth 0.5 mul setlinewidth
|
||||
/PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
|
||||
0 0 M PFa 5 get rotate PFs -2 div dup translate
|
||||
0 1 PFs PFa 4 get div 1 add floor cvi
|
||||
{PFa 4 get mul 0 M 0 PFs V} for
|
||||
0 PFa 6 get ne {
|
||||
0 1 PFs PFa 4 get div 1 add floor cvi
|
||||
{PFa 4 get mul 0 2 1 roll M PFs 0 V} for
|
||||
} if
|
||||
stroke grestore} def
|
||||
%
|
||||
/languagelevel where
|
||||
{pop languagelevel} {1} ifelse
|
||||
dup 2 lt
|
||||
{/InterpretLevel1 true def
|
||||
/InterpretLevel3 false def}
|
||||
{/InterpretLevel1 Level1 def
|
||||
2 gt
|
||||
{/InterpretLevel3 Level3 def}
|
||||
{/InterpretLevel3 false def}
|
||||
ifelse }
|
||||
ifelse
|
||||
%
|
||||
% PostScript level 2 pattern fill definitions
|
||||
%
|
||||
/Level2PatternFill {
|
||||
/Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8}
|
||||
bind def
|
||||
/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat1 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke
|
||||
0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat2 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L
|
||||
8 8 L 8 0 L 0 0 L fill}
|
||||
>> matrix makepattern
|
||||
/Pat3 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L
|
||||
0 12 M 12 0 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat4 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L
|
||||
0 -4 M 12 8 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat5 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L
|
||||
0 12 M 8 -4 L 4 12 M 10 0 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat6 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L
|
||||
0 -4 M 8 12 L 4 -4 M 10 8 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat7 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L
|
||||
12 0 M -4 8 L 12 4 M 0 10 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat8 exch def
|
||||
<< Tile8x8
|
||||
/PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L
|
||||
-4 0 M 12 8 L -4 4 M 8 10 L stroke}
|
||||
>> matrix makepattern
|
||||
/Pat9 exch def
|
||||
/Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def
|
||||
/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def
|
||||
/Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def
|
||||
/Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def
|
||||
/Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def
|
||||
/Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def
|
||||
/Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def
|
||||
} def
|
||||
%
|
||||
%
|
||||
%End of PostScript Level 2 code
|
||||
%
|
||||
/PatternBgnd {
|
||||
TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse
|
||||
} def
|
||||
%
|
||||
% Substitute for Level 2 pattern fill codes with
|
||||
% grayscale if Level 2 support is not selected.
|
||||
%
|
||||
/Level1PatternFill {
|
||||
/Pattern1 {0.250 Density} bind def
|
||||
/Pattern2 {0.500 Density} bind def
|
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@ -29,6 +29,7 @@
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\newcommand*\mycommand[1]{\texttt{\emph{#1}}}
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@ -165,7 +166,7 @@ QM/MM method was used to describe the collision process of uracil protonated wat
|
||||
\textbf{The Distributions of the Initial Collision Models} In order to simulate the collision process of the obtained lowest-energy configuration of (H$_2$O)$_{n=3-7, 12}$UH$^+$ clusters with Ar, a reasonable construction of the collision models are needed. In our dynamics collision simulations, totally 2R+3 series were performed for every (H$_2$O)$_{n=3-7, 12}$UH$^+$ cluster. And 600 models were conducted in every series. For visualization, the distribution maps of the initial positions of Ar atom with respect to each (H$_2$O)$_{n=3-7, 12}$UH$^+$ cluster configuration were made. Here we take the collision of Ar to (H$_2$O)$_4$UH$^+$ cluster as an example, Figure \ref{fig:sphere} displays the collision models of the relative positions of Ar to the initial (H$_2$O)$_4$UH$^+$ cluster configuration of the first series that the collision positions are at the center of size of the cluster. As shown in Figure \ref{fig:sphere}, the sphere in picture a is composed of 200 relative positions of Ar to the initial (H$_2$O)$_4$UH$^+$ cluster configuration in the first series. The sphere in picture b is composed of 400 relative positions of Ar to the initial (H$_2$O)$_4$UH$^+$ cluster configuration in the first series and the sphere in picture c is composed of 600 relative positions of Ar to the initial (H$_2$O)$_4$UH$^+$ cluster configuration in the first series. From pictures a, b, and c in Figure \ref{fig:sphere}, it indicates the more simulations are performed, the more colliding opportunities at all the possible positions of (H$_2$O)$_4$UH$^+$ cluster Ar will have. As shown in picture d of Figure \ref{fig:sphere}, the outer layer of the sphere is the 200 relative Ar positions in the first series and the inner layer is the 200 relative Ar positions to the initial (H$_2$O)$_4$UH$^+$ cluster configuration in the last series (the distance between collision positions and the center of size of the cluster is R$_{(H_2O)_4UH^+}$ Å. The collision models of Ar and (H$_2$O)$_{n=3, 5-7, 12}$UH$^+$ clusters are displayed in Figure SX in the SI. In experiment, the collision positions are randomly, which means that Ar can reach any position of the clusters. All the collision model pictures of Ar and (H$_2$O)$_{n=3-7, 12}$UH$^+$ clusters shows our constructions for the collision simulation models are reliable and close to the collision situation in the experiment. With these reasonable models, the explicit collision simulations were conducted. To confirm the statistical convergence is reached, we compare the proportions of neutral uracil molecules loss and the total fragmentation cross sections of (H$_2$O)$_{n=3, 5-7, 12}$UH$^+$ clusters with those in experiment. As shown in Table S1 in SI, the data of 200 simulations, 400 simulations, and 600 simulations in every series for all (H$_2$O)$_{n=3, 5-7, 12}$UH$^+$ clusters were almost the same, which indicates 600(2R + 3) simulations are enough.
|
||||
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||||
\begin{figure}
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\includegraphics[width=0.4\linewidth]{/home/linjie/Documents/uracil/collision/Paper_U/figure/sphere}
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|
||||
\caption{Representation of initial Ar positions of the first series to perform collision simulations with the lowest-energy isomer of (H$_2$O)$_4$UH$^+$; For the first series, a: 200 representation of initial Ar positions; b: 400 representation of initial Ar positions; c: 600 representation of initial Ar positions; d: 200 representation of initial Ar positions of the first series and last series, separately.}
|
||||
\label{fig:sphere}
|
||||
@ -178,7 +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]{/home/linjie/Documents/uracil/collision/Paper_U/figure/neutralUloss}
|
||||
\includegraphics[width=0.5\linewidth]{figure/neutralUloss}
|
||||
\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}
|
||||
@ -217,7 +218,7 @@ The neutral uracil molecule loss proportion, 0.0\%, of n = 3 in Figure \ref{fig:
|
||||
\end{table}
|
||||
|
||||
\begin{figure}
|
||||
\includegraphics[width=0.8\linewidth]{/home/linjie/Documents/uracil/collision/Paper_U/figure/3ato5d}
|
||||
\includegraphics[width=0.8\linewidth]{figure/3ato5d}
|
||||
\centering
|
||||
\caption{Some lowest-energy configurations of clusters (H$_2$O)$_{n=3-5}$UH$^+$ (the distances are given in Å and relative binding energies are in kcal$\cdot$mol$^{-1}$.}
|
||||
\label{fig:3ato5d}
|
||||
@ -230,13 +231,13 @@ As displayed in Figure \ref{fig:neutralUloss}, the neutral uracil molecule loss
|
||||
For (H$_2$O)$_6$UH$^+$ cluster, the neutral uracil molecule loss proportion is 14.2\% in Figure \ref{fig:neutralUloss}, which is from the sixth lowest-energy isomer (see 6f in Figure \ref{fig:6ato7b}) that the excess proton is bounded to water cluster but close to one oxygen atom of uracil (W-H-U form). For the first, second, third, fourth, and fifth lowest-energy configurations of (H$_2$O)$_6$UH$^+$ cluster (W-H form) (see 6a, 6b, 6c, 6d, and 6e in Figure \ref{fig:6ato7b}) and was separated by one water molecule from uracil, the proportion is 36.6\%, 30.0\%, 31.2\%, 28.5\%, and 30.1\% (see Table \ref{tab:table1}), respectively. The distances between OX and HX in 6a, 6c, 6d are 1.774 Å, 1.745 Å, 1.804 Å, and the distances between OY and HY in 6b and 6e are 1.660 Å and 1.614 Å, respectively. It implies that the neutral uracil loss proportion increases with the distance between uracil and the excess proton in (H$_2$O)$_6$UH$^+$ cluster, which is in line with the observation from dynamics collision simulations that (H$_2$O)$_6$UH$^+$ cluster has a direct dissociation after collision. The relative energy of 6a and 6f calculated at MP2/Def2TZVP level is 2.7 kcal$\cdot$mol$^{-1}$. From the neutral uracil molecule loss proportion of configurations 6a, 6b, 6c, 6d, 6e, and 6f, the proportion of 6f, 14.2\% is the closest to the one, 14.3\%, in experiment, it indicates the configuration that the excess proton is close to water clusters but is still bounded to uracil is dominant.
|
||||
|
||||
\begin{figure}
|
||||
\includegraphics[width=0.8\linewidth]{/home/linjie/Documents/uracil/collision/Paper_U/figure/6ato7b}
|
||||
\includegraphics[width=0.8\linewidth]{figure/6ato7b}
|
||||
\caption{Some lowest-energy configurations of clusters (H$_2$O)$_{n=6-7}$UH$^+$ (the distances are given in Å and relative binding energies are in kcal$\cdot$mol$^{-1}$.}
|
||||
\label{fig:6ato7b}
|
||||
\end{figure}
|
||||
|
||||
\begin{figure}
|
||||
\includegraphics[width=0.5\linewidth]{/home/linjie/Documents/uracil/collision/Paper_U/figure/12ad.png}
|
||||
\includegraphics[width=0.5\linewidth]{figure/12ad.png}
|
||||
\centering
|
||||
\caption{Some lowest-energy configurations of clusters (H$_2$O)$_{12}$UH$^+$ (the distances are given in Å and relative binding energies are in kcal$\cdot$mol$^{-1}$ ).}
|
||||
\label{fig:12ad}
|
||||
@ -257,7 +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]{/home/linjie/Documents/uracil/collision/Paper_U/figure/crosssection}
|
||||
\includegraphics[width=0.5\linewidth]{figure/crosssection}
|
||||
\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}
|
||||
@ -266,36 +267,44 @@ If it needs to make a further detailed description of the total fragmentation cr
|
||||
\textbf{Mass Spectrum of Fragments with Excess Proton}
|
||||
Formula of calculating the fragment ratio:
|
||||
|
||||
To explore the collision products, the branching ratios of different fragments with the excess proton were extracted from the dynamics collision simulations and compared with the mass spectrum obtained by colliding cluster (H$_2$O)$_7$UH$^+$ with Ne at 7.2 eV center of mass collision energy in experiment.\cite{Braud2019} Table \ref{tab:massspectrum} displays the specific fragment ratio in the total fragments from the collision of the second lowest-energy cluster (H$_2$O)$_7$UH$^+$ with Ar. Fragments (H$_2$O)$_{n=3-5}$H$^+$ were not found in our calculation, which agrees with the very low intensity of fragments (H$_2$O)$_{n=3-5}$H$^+$ in experiment. This implies when (H$_2$O)$_{n=3-5}$ leave, they don’t have enough proton affinity to take away the excess proton. The intensity of fragments (H$_2$O)$_{n=6-7}$H$^+$ are higher than fragments (H$_2$O)$_{n=3-5}$H$^+$ in experiment results and we also determined the fragments (H$_2$O)$_{n=6-7}$H$^+$ in our calculation, which indicate the proton affinity of (H$_2$O)$_{n=6-7}$ is higher than (H$_2$O)$_{n=3-5}$ that in line with the previous study. \cite{Magnera1991}
|
||||
To explore the collision products, the branching ratios (intensity) of different fragments with the excess proton were extracted from the dynamics collision simulations and compared with the mass spectrum obtained by colliding cluster (H$_2$O)$_7$UH$^+$ with Ne at 7.2 eV center of mass collision energy in experiment.\cite{Braud2019} Figure\ref{fig:mass_spec} displays the specific fragment ratio in the total fragments from the collision of the second lowest-energy cluster (H$_2$O)$_7$UH$^+$ with Ar. Fragments (H$_2$O)$_{n=3-5}$H$^+$ were not found in our calculation, which agrees with the very low intensity of fragments (H$_2$O)$_{n=3-5}$H$^+$ in experiment. This implies when (H$_2$O)$_{n=3-5}$ leave, they don’t have enough proton affinity to take away the excess proton. The intensity of fragments (H$_2$O)$_{n=6-7}$H$^+$ are higher than fragments (H$_2$O)$_{n=3-5}$H$^+$ in experiment results and we also determined the fragments (H$_2$O)$_{n=6-7}$H$^+$ in our calculation, which indicate the proton affinity of (H$_2$O)$_{n=6-7}$ is higher than (H$_2$O)$_{n=3-5}$ that in line with the previous study. \cite{Magnera1991}
|
||||
|
||||
As shown in Table \ref{tab:massspectrum}, we didn’t get UH$^+$ but it was detected in experiment with time of flight 60 $\mu$s. For each dynamics collision simulation of cluster (H$_2$O)$_7$H$^+$ was performed with simulation time 15 ps, we cannot assert that the UH$^+$ will not appear in longer simulation. Modeling the complete duration of the experiment (up to $\mu$s) is out of reach with MD/SCC-DFTB simulations. Additionally, we calculated the energy of (H$_2$O)$_6$H$^+$, which is from (H$_2$O)$_7$H$^+$ cluster with the dissociation of one water after collision with Ar at SCC-DFTB level (see Table \ref{tab:fragenergy}). We also calculated the lowest energies of (H$_2$O)$_5$H$^+$ and water (see Table \ref{tab:fragenergy}). From the data in Table \ref{tab:fragenergy}, the relative energy $\Delta$E between energy of (H$_2$O)$_6$H$^+$ and lowest energy of (H$_2$O)$_5$H$^+$ plus H$_2$O can reach 1.007 eV, so it is possible for the fragment (H$_2$O)$_6$H$^+$ to lose more water molecules. From this, we suggest if the dynamics collision simulation is long enough, finally UH$^+$ can be obtained.
|
||||
As shown in Figure \ref{fig:mass_spec}, we didn’t get UH$^+$ but it was detected in experiment with time of flight 60 $\mu$s. For each dynamics collision simulation of cluster (H$_2$O)$_7$H$^+$ was performed with simulation time 15 ps, we cannot assert that the UH$^+$ will not appear in longer simulation. Modeling the complete duration of the experiment (up to $\mu$s) is out of reach with MD/SCC-DFTB simulations. Additionally, we calculated the energy of (H$_2$O)$_6$H$^+$, which is from (H$_2$O)$_7$H$^+$ cluster with the dissociation of one water after collision with Ar at SCC-DFTB level (see Table \ref{tab:fragenergy}). We also calculated the lowest energies of (H$_2$O)$_5$H$^+$ and water (see Table \ref{tab:fragenergy}). From the data in Table \ref{tab:fragenergy}, the relative energy $\Delta$E between energy of (H$_2$O)$_6$H$^+$ and lowest energy of (H$_2$O)$_5$H$^+$ plus H$_2$O can reach 1.007 eV, so it is possible for the fragment (H$_2$O)$_6$H$^+$ to lose more water molecules. From this, we suggest if the dynamics collision simulation is long enough, finally UH$^+$ can be obtained.
|
||||
|
||||
As displayed in Table \ref{tab:fragenergy}, ratios of fragments (H$_2$O)$_{n=1-4}$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. Ratio 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 ratio of fragment (H$_2$O)$_6$UH$^+$ increases a lot 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.
|
||||
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.}
|
||||
\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.}
|
||||
\label{tab:massspectrum}
|
||||
\begin{tabular}{c|c}
|
||||
\textbf{Fragment} & \textbf{Ratio (\%)} \\
|
||||
\hline
|
||||
(H$_2$O)$_3$H$^+$ & 0.00 \\
|
||||
(H$_2$O)$_4$H$^+$ & 0.00 \\
|
||||
(H$_2$O)$_5$H$^+$ & 0.00 \\
|
||||
(H$_2$O)$_6$H$^+$ & 2.62 \\
|
||||
(H$_2$O)$_7$H$^+$ & 2.14 \\
|
||||
UH$^+$ & 0.00 \\
|
||||
(H$_2$O)UH$^+$ & 0.07 \\
|
||||
(H$_2$O)$_2$UH$^+$ & 0.41 \\
|
||||
(H$_2$O)$_3$UH$^+$ & 1.60 \\
|
||||
(H$_2$O)$_4$UH$^+$ & 3.66 \\
|
||||
(H$_2$O)$_5$UH$^+$ & 7.56 \\
|
||||
(H$_2$O)$_6$UH$^+$ & 18.09 \\
|
||||
(H$_2$O)$_7$UH$^+$ & 63.83 \\
|
||||
\end{tabular}
|
||||
\end{center}
|
||||
\end{table}
|
||||
|
||||
%\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.}
|
||||
% \label{tab:massspectrum}
|
||||
% \begin{tabular}{c|c}
|
||||
% \textbf{Fragment} & \textbf{Ratio (\%)} \\
|
||||
% \hline
|
||||
% % (H$_2$O)$_3$H$^+$ & 0.00 \\
|
||||
% (H$_2$O)$_4$H$^+$ & 0.00 \\
|
||||
% (H$_2$O)$_5$H$^+$ & 0.00 \\
|
||||
% (H$_2$O)$_6$H$^+$ & 2.62 \\
|
||||
% % (H$_2$O)$_7$H$^+$ & 2.14 \\
|
||||
% UH$^+$ & 0.00 \\
|
||||
% (H$_2$O)UH$^+$ & 0.07 \\
|
||||
% (H$_2$O)$_2$UH$^+$ & 0.41 \\
|
||||
% (H$_2$O)$_3$UH$^+$ & 1.60 \\
|
||||
% % (H$_2$O)$_4$UH$^+$ & 3.66 \\
|
||||
% (H$_2$O)$_5$UH$^+$ & 7.56 \\
|
||||
% (H$_2$O)$_6$UH$^+$ & 18.09 \\
|
||||
% (H$_2$O)$_7$UH$^+$ & 63.83 \\
|
||||
% \end{tabular}
|
||||
% \end{center}
|
||||
% \end{table}
|
||||
|
||||
\begin{table}
|
||||
\begin{center}
|
||||
@ -312,16 +321,23 @@ As displayed in Table \ref{tab:fragenergy}, ratios of fragments (H$_2$O)$_{n=1-4
|
||||
\end{table}
|
||||
|
||||
\begin{figure}
|
||||
\includegraphics[width=0.8\linewidth]{/home/linjie/Documents/uracil/collision/Paper_U/figure/proporMainFrag}
|
||||
\includegraphics[width=0.8\linewidth]{figure/proporEachFrag_7_2.eps}
|
||||
\centering
|
||||
\caption{The proportions of the main fragment from the second lowest-energy parent cluster (H$_2$O)$_7$UH$^+$ as a function of time (The values 200 and 1000 in horizontal axis correspond to 3 ps and 15 ps, respectively).}
|
||||
\label{fig:proporEachFrag}
|
||||
\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}
|
||||
\end{figure}
|
||||
|
||||
\textbf{Time-Dependent Proportion of Each Fragment}
|
||||
In addition, we got the time-dependent proportion of each fragment which confirm that up to 7 water molecules a direct dissociation mechanism occurs. For (H$_2$O)$_{12}$UH$^+$, the cluster undergoes structural rearrangements prior to dissociation, which is proof of a statistical dissociation mechanism.
|
||||
|
||||
In addition, the time-dependent proportion of each fragment was extracted from 600(2R + 3) dynamics collision simulations. Here we take the time-dependent proportion of each fragment from second lowest-energy parent cluster (H$_2$O)$_7$UH$^+$ as an example. For the sake of seeing clearly, only the main fragment proportions plotted as a function of simulation time are showed in Figure 7. The proportions of the main fragment of clusters (H$_2$O)$_{n=3-6, 12}$UH$^+$ are shown in SI Figure SX. From Figure \ref{fig:proporEachFrag}, it clear that the parent cluster (H$_2$O)$_7$UH$^+$ exists from the beginning and different fragments starts to appear after collision. It can be seen when the collision is finished, the fragment proportions almost doesn’t change any more. It is worth noticing the fragment (H$_2$O)$_6$UH$^+$ increase first and then it decreases, which indicates there are water molecules dissociated form it.
|
||||
\begin{figure}
|
||||
\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}
|
||||
\end{figure}
|
||||
|
||||
\textbf{Time-Dependent Proportion of Each Fragment}
|
||||
|
||||
In addition, the time-dependent proportion of each fragment was extracted from 600(2R + 3) dynamics collision simulations. Here we take the time-dependent proportion of each fragment from the dissociation second lowest-energy parent cluster (H$_2$O)$_7$UH$^+$ and the sixth lowest-energy parent cluster (H$_2$O)$_{12}$UH$^+$ as an example. For the sake of seeing clearly, only the main fragment proportions plotted as a function of simulation time are showed in Figure 7. The proportions of the main fragment of clusters (H$_2$O)$_{n=3-6}$UH$^+$ are shown in SI Figure SX. From Figure \ref{fig:proporEachFrag_7_2}, it is clear that the parent cluster (H$_2$O)$_7$UH$^+$ exists from the beginning and different fragments starts to appear after collision. It can be seen when the collision is finished, the fragment proportions almost doesn’t change any more. It is worth noticing the fragment (H$_2$O)$_6$UH$^+$ increase first and then it decreases, which indicates there are water molecules dissociated from it. For fragment proportios of cluster (H$_2$O)$_{12}$UH$^+$, from Figure \ref{fig:proporEachFrag_12_6}, it shows fragments
|
||||
(H$_2$O)$_{11}$UH$^+$ and (H$_2$O)$_{10}$UH$^+$ increase at the beginning and then decrease, and finally they tend to be steady. The second and the third or more times dissociation after collision and all the main fragment proportion do not tend to a constant so fast imply that there are more chances to rearrange prior to complete dissociation.
|
||||
|
||||
From the time-dependent proportion of each fragment from clusters (H$_2$O)$_{n=3-6, 12}$UH$^+$, it confirms that up to 7 water molecules a direct dissociation mechanism occurs. For cluster (H$_2$O)$_{12}$UH$^+$, it undergoes structural rearrangements prior to dissociation, which is proof of a statistical dissociation mechanism.
|
||||
|
||||
|
||||
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Reference in New Issue
Block a user