Simulation of - ii.uib.nomatthey/ttp5/ttp_protomol_presentation4.pdf · system of positiv e charged...
Transcript of Simulation of - ii.uib.nomatthey/ttp5/ttp_protomol_presentation4.pdf · system of positiv e charged...
MD
Sim
ulationofC
oulomb
Crystals
Thierry
Matthey,para//ab,U
NIF
OB
,University
ofBergen
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
1/??
What
areC
oulomb
crystals?�
Asystem
ofpositivecharged
ions(1-����
)trapped
bya
magnetic
field.
++
+
�
Acandidate
forQ
uantumP
rocessors.
�
Apossibility
tostudy
stronglycoupled
systems
with
onlypositive
charges.
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
2/??
Experim
ents
Left:M
onocomponent,sphere.
Right:
Bicom
ponent,string,Ca ���
(Blue),M
g ��
(Red).
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
3/??
Physicalm
odel���
Quantum
Mechanics
and ����
signifi-cant.
��� K
�
ClassicalA
pproximation�
Classical
Molecular
Dynam
ics(N
ewton’s
equationofm
otion)
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
4/??
Physicalm
odel(cont.)
Q2
Q1
Rm
,q
�
Coul �
����� � �����
� �
Trap ��
!
.
�
Coul ��
Trap�
!�#"$% ������'& ��� ()* �+.
NB
:Independentof ��
.
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
5/??
Research
�Investigation
ofthestructure
anddynam
icsofso-
calledions
trappedin
aelectric
andm
agneticfield
(PaulTrap)
with
1- ��,�
ions.
�
Radial
distributionand
shellstructure
(ornot)
ofm
ono-and
bicomponent(C
a ���
andA �-�
)crystals.
�
Dynam
icalfeaturesoffinite
temperature
(�� K).
�
Future
work:
Fulltreatm
entofquantaleffects.
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
6/??
Molecular
Dynam
ics(M
D)
�. /
/ 0 12.3 04 � 1�.3 04657 // 0
12.3 04
(1)
// 07 �83 5
equlibrium4
(2)
1�. � 59.;:
(3)
:��<=>�?@
.BA�CDFE. G
. GDHHHHH HHHHH 12.D HHHHH HHHHH I
�J ?@. A� �. 12 .
(4)
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
7/??
Molecular
Dynam
ics(M
D)
(cont.)
New
ton’sequation
ofmotion
solvedby
thenum
ericalLeap-Frog
method
with
Nose-H
oovertherm
ostat:
KML� ���KMLON �� 5
P0� "$$% � L5
7 LKML N �� ())*
(5)/7 L� ��
/ 0
�Q "
$$$% ?@. A� �.3 K L� ��.4 5
R SJTU ()))*
(6)
2 L� ��2 LIP0KVL� ��
(7)
7 L� ��7 LIP0 /7 L� ��
/ 0W
(8)
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
8/??
PR
OT
OM
OL
–a
moleculardynam
icsfram
ework
�A
nobject-oriented
component
basedfram
ework
form
oleculardynam
icssim
ulations.
�
Designed
forhigh
flexibility,easyextendibility
andm
aintenance,andhigh
performance
demands,in-
cludingparallelization.
�
Supportofm
ultipletim
e-steppingintegration.
�
Fastelectrostatic
forceevaluation
algorithms
likeplain
Ew
ald(X3 S
+�4 ),P
article-Mesh-E
wald
(X3 SYZ[ S4 ),and
Multigrid
summ
ation(X3 S
4 ).
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
9/??
PR
OT
OM
OL
–a
moleculardynam
icsfram
ework
(cont.)
libparallel, libforceslibbase, libtopology
libintegrators
libfrontendC
omponent
Fram
ework
Class Library
Middle Layer
Front−
end
Back−
end
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
10/??
Fronthem
isphereofthe
outershell
Left:S
ystemofa
20,288C
a
\]^ .R
ight:S
ystemofa
10,144C
a
\]^ _a`b
and10,144
A c\d^ _aebsystem
.
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
11/??
Radialdistrib
utionofm
ono-andbicom
ponentcrystals
050
100150
200250
0 1 2 3 4 5 6
Radius (µm
)
Density
0100
200300
4000
0.5 1
1.5 2
2.5 3
Radius (µm
)
Density
Left:20,288
Ca
\]^
(Blue),
and10,144
Ca
\]^
and10,144
A c\d^
(Green),
and
20,288A c\d^
(Red)
ions.R
ight:100,000
Ca
\]^(B
lue),and
50,000C
a
\]^
and
50,000A c\d^
(Green)
ions.T
heinner
parthasbeen
smoothed.
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
12/??
Conclusions
�
Sim
ulationsresult
inclear
outershellstructure
inlarge
bicomponent
ioncrystals
with
identicalGf �
ration.
�
Each
component
haveslightly
differentshellradii
resultingin
aninteresting
“doublestructure”ofeach
shell.
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
13/??
Partners
�
JanP
etterH
ansen,University
ofBergen.
�
MichaelD
rewsen,T
heion
Trapgroup,Institute
ofP
hysicsand
Astronom
y,University
ofAarhus.
�
PR
OT
OM
OL
isa
collaborationw
orkw
ithJesus
A.
Izaguirre,CS
E,U
niversityofN
otreD
ame,U
SA
.
c�
Thierry
Matthey,F
evikM
etting,August30,2002.
MD
Sim
ulationofC
oulomb
Crystals
14/??