Mol

ecul

ar S

imul

atio

ns: T

heor

y an

d M

olec

ular

Sim

ulat

ions

: The

ory

and

App

licat

ions

App

licat

ions

Sund

aram

Sund

aram

Bal

asub

ram

ania

nB

alas

ubra

man

ian

Che

mis

try

& P

hysi

cs o

f Mat

eria

ls U

nit,

Che

mis

try

& P

hysi

cs o

f Mat

eria

ls U

nit,

JNC

ASR

JN

CA

SR

http

://w

ww

.jnca

sr.a

c.in

/bal

a

M. K

rishn

anM

. Sah

aray

B.L

. Bha

rgav

a

EX

PE

RIM

EN

TAL

OB

SE

RV

AB

LES

& T

IME

CO

RR

ELA

TIO

N F

UN

CTI

ON

S

a

Hig

h Pr

essu

re S

tudi

es o

n

Hig

h Pr

essu

re S

tudi

es o

n

Cry

stal

line

Cry

stal

line

nn --H

epta

neH

epta

ne

M. K

rish

nan

and

M

. Kri

shna

n an

d

S.B

alas

ubra

man

ian,

S.B

alas

ubra

man

ian,

J

. J.

Phys

. Che

m. B

Phys

. Che

m. B

(Feb

ruar

y (F

ebru

ary

2005

)20

05)

Mol

ecul

ar a

nd C

ryst

al S

truc

ture

Mol

ecul

ar a

nd C

ryst

al S

truc

ture

•Mel

ts a

t ~18

5K

•van

der

Waa

lsin

tera

ctio

n st

abili

zes t

he c

ryst

al

b

a

IR S

pect

raIR

Spe

ctra

•M

. Yam

aguc

hi e

t al.

J. P

hys.

Che

m. B

(200

3)

-U

C, R

iver

side

•T

=300

K, I

ncre

ase

pres

sure

•L

iqui

d to

solid

I tr

ansi

tion

at ~

15k

bar

•Pos

sibl

e So

lid I

to so

lid II

tran

sitio

n ar

ound

30-

40kb

ar

CH

2an

d C

H3

twis

ting-

bend

ing

887

cm-1

: CH

3ro

ckin

g (a

ntis

ymm

etri

c)91

2 cm

-1: C

H3

rock

ing

(sym

met

ric)

Sche

mat

ic P

hase

Dia

gram

Sche

mat

ic P

hase

Dia

gram

15kb

ar40

kbar

•Sim

ulat

ion

path

way

is d

iffer

ent f

rom

exp

erim

ent

300K

Tm

=185

K,

1

atm

•Obt

ain

VA

CF

•Exp

and

the

pote

ntia

l ene

rgy

arou

ndeq

uilib

rium

con

figur

atio

n

From

VA

CF

Nor

mal

Mod

e A

naly

sis

•Hes

sian

mat

rix

•Dia

gona

lize

the

Hes

sian

mat

rix

Eig

enva

lues

V

ibra

tiona

lfre

quen

cies

•Pow

er sp

ectr

um

Eig

enve

ctor

s A

tom

ic d

ispl

acem

ents

For

com

plex

mol

ecul

ar sy

stem

sFo

r co

mpl

ex m

olec

ular

syst

ems

* H

essi

an M

atri

x, 3

N X

3N

* Our

syst

em :

N =

5880

~180

00 d

imen

sion

al

po

tent

ial e

nerg

y su

rfac

e*

Hes

sian

ele

men

ts

Ew

ald

sum

M. K

rish

nan

and

S. B

alas

ubra

man

ian,

PR

BM

. Kri

shna

n an

d S.

Bal

asub

ram

ania

n, P

RB

68, 0

6430

4 (2

003)

68, 0

6430

4 (2

003)

Solid

Solid

-- Liq

uid

Tra

nsiti

onL

iqui

d T

rans

ition

Gau

che

defe

cts

Pres

ence

of G

auch

e de

fect

s sig

nifie

s the

liqu

id st

ate

Cel

l Par

amet

ers V

s Pre

ssur

eC

ell P

aram

eter

s Vs P

ress

ure

Rel

ativ

e C

ell L

engt

hsR

elat

ive

Cel

l Ang

les

* L

attic

e pa

ram

eter

s do

not s

how

dis

cont

inui

ty

* Is

othe

rmal

com

pres

sibi

lity

show

s a m

onot

onic

dec

ay

b

c

a

β

α

γ

a

b

Met

hyl C

oord

inat

ion

Shel

lM

ethy

l Coo

rdin

atio

n Sh

ell

* In

crea

se in

pre

ssur

e re

sults

in a

per

fect

coo

rdin

atio

n sh

ell

* A

brup

t cha

nges

are

not

pre

sent

Prob

abili

ty d

ensi

ty m

ap

Rad

ial D

istr

ibut

ion

Func

tion

Rad

ial D

istr

ibut

ion

Func

tion In

ter

Intr

a

* In

ter-

lam

ella

r ne

ighb

ors a

re c

lose

r to

the

cent

ral m

ethy

l car

bon

* In

tra-

lam

ella

r ne

ighb

ors s

how

ord

erin

g at

long

er d

ista

nces

* Si

gnifi

cant

cha

nges

in th

e di

stri

butio

n of

Inte

r-la

mel

lar

neig

hbor

s

10kb

ar

70kb

ar

Ang

le d

istr

ibut

ion

Ang

le d

istr

ibut

ion

Inte

r-la

mel

lar

neig

hbor

s sho

w si

gnifi

cant

cha

nges

at h

igh

pres

sure

Inte

r ne

ighb

ors

Incr

easi

ng P

ress

ure

Pres

sure

dep

ende

nce

of m

ethy

l roc

king

mod

e

M. Y

amag

uchi

et a

l. J.

Phy

s. C

hem

. B (2

003)

VD

OS

Vs P

ress

ure

in C

ryst

alV

DO

S V

s Pre

ssur

e in

Cry

stal

Incr

easi

ng p

ress

ure

Incr

easi

ng p

ress

ure

Incr

easi

ng p

ress

ure

Incr

easi

ng p

ress

ure

Sign

ifica

nt c

hang

es in

the

met

hyl a

ctiv

e m

odes

with

pre

ssur

e :

Sign

ifica

nt c

hang

es in

the

met

hyl a

ctiv

e m

odes

with

pre

ssur

e :

800-

925

cm-1

: m

ethy

l roc

king

mod

e

1020

1020

-- 113

0 cm

1130

cm

-- 1 1

: C: C-- C

stre

tch

C st

retc

h

Blu

e sh

ift a

nd b

road

enin

g in

all

the

spec

tral

feat

ures

Blu

e sh

ift a

nd b

road

enin

g in

all

the

spec

tral

feat

ures

M. Y

amag

uchi

et a

l. J.

Phy

s. C

hem

. B (2

003)

CH

3 an

d C

H2

bend

ing-

twis

ting

CH

3 an

d C

H2

bend

ing-

twis

ting

Incr

easi

ng p

ress

ure

Incr

easi

ng p

ress

ure

10kb

ar

70kb

ar

Low

freq

uenc

y m

odes

Low

freq

uenc

y m

odes

250

cm-1

: met

hyl t

orsi

on14

0cm

-1: T

AM

430c

m-1

: LA

M

Incr

easi

ng p

ress

ure

Incr

easi

ng p

ress

ure

Vib

ratio

nal M

odes

Vib

ratio

nal M

odes 14

0

54

Met

hyl a

ctiv

e m

odes

Low

freq

uenc

y m

odes

TA

M

LA

M

Part

icip

atio

n R

atio

& P

hase

Quo

tient

Part

icip

atio

n R

atio

& P

hase

Quo

tient

70 k

bar

10 k

bar

u ij

Eig

enve

ctor

cor

resp

ondi

ng to

jthE

igen

mod

e

bond

ed

V

Tim

e co

rrel

atio

n fu

nctio

nT

ime

corr

elat

ion

func

tion

B(t

) =<

V(0

).V(t

) >

< V

(0).V

(0) >

Met

hyl

Incr

easi

ng p

ress

ure

Met

hyle

ne

RO

TA

TIO

NR

OT

AT

ION

Para

llel

Perp

endi

cula

r

Incr

easi

ng p

ress

ure

12.5

kba

r

5 K

bar

1 kb

arSolid

Solid

-- Liq

uid

Tra

nsiti

onL

iqui

d T

rans

ition

Dyn

amic

arr

est o

f

Dyn

amic

arr

est o

f

Met

hyl r

otat

ion

Met

hyl r

otat

ion

Con

clus

ions

Con

clus

ions

We

have

em

ploy

ed Is

othe

rmal

-Iso

bari

c m

olec

ular

dyn

amic

s si

mul

atio

n to

und

erst

and

the

high

pre

ssur

e ph

ase

beha

viou

rof

cr

ysta

lline

n-h

epta

neB

ased

on

the

conc

entr

atio

n of

con

form

atio

nal d

efec

ts, w

e ha

ve

iden

tifie

d th

e so

lid-li

quid

tran

sitio

n to

occ

ur a

roun

d 10

kbar

.T

he la

ttic

e pa

ram

eter

s and

isot

herm

al c

ompr

essi

bilit

y sh

ow

mon

oton

ic b

ehav

iour

for

pres

sure

s ran

ging

from

10

to 7

0kba

r.Si

gnifi

cant

cha

nges

occ

ur in

the

envi

ronm

ent a

roun

d th

e m

ethy

l gr

oup

rath

er th

an a

roun

d th

e m

ethy

lene

gro

ups.

Met

hyl g

roup

is a

ble

to r

otat

e in

the

solid

stat

e at

10k

bar

whi

le it

s ba

rrie

r to

rot

atio

n in

crea

ses a

t hig

her

pres

sure

s.W

e ha

ve a

lso

used

nor

mal

-mod

e an

alys

is to

cha

ract

eriz

e th

e vi

brat

iona

lmod

es o

f n-h

epta

ne u

nder

hig

h pr

essu

res.

Met

hyl a

ctiv

e m

odes

are

seve

rely

aff

ecte

d by

pre

ssur

e.

Mol

ecul

ar S

imul

atio

nsTh

e cl

assic

al M

D tra

ject

ory

is ob

tain

ed b

y so

lvin

g N

ewto

n's

equa

tions

of m

otio

nU

dtr

dm

ii

i∇−

=r

r 22

Ato

mist

ic M

DHa

rdw

ired

pote

ntia

l

Acc

essib

le le

ngth

/tim

e sc

ales

~

100

Å, 1

0 ns

No

bond

form

atio

n/br

eaki

ng

No

elec

troni

c de

gree

s of

fre

edom

Abinitio

MD

On-

the-

fly p

oten

tial

Acc

essib

le le

ngth

/tim

e sc

ales

~

10 Å

, 10

ps

Bond

form

atio

n an

d br

eaki

ng

Elec

troni

c de

gree

s of

free

dom

and

PIN

Y_M

D:

Tuck

erm

an, Y

arne

, Sam

uels

on, H

ughe

s, M

arty

na,

Com

put.

Phys

. Com

mun

. (20

00)

CPM

D:H

utte

r, B

allo

ne, B

erna

scon

i, Fo

cher

, Foi

s, G

oede

cker

, Mar

x,

Parr

inel

loan

d Tu

cker

man

, Max

Pla

nck

Inst

itutf

uer

Fest

koer

perf

orsc

hung

, Stu

ttgar

t, an

d IB

M Z

uric

h R

esea

rch

Labo

rato

ry, 1

990-

2003

Our

cal

cula

tions

1 et

hano

l in

64 C

O2:

201

atom

s, 10

40 v

alen

ce e

lect

rons

, 18.

8A, 7

0Ry

1 ps

in 2

0 da

ys o

n 10

-CPU

P4@

3.0G

Hz

clus

ter/

Gig

abit

32 io

n pa

irs o

f [dm

im][

Cl]:

544

atom

s, 14

72 v

alen

ce e

lect

rons

, 18.

2A, 7

0Ry

1 ps

in 2

0 da

ys o

n 16

-CPU

P4@

3.2G

Hz

clus

ter/

Gig

abit

12 io

n pa

irs o

f [bm

im][

PF6]

:

384

atom

s, 12

48 v

alen

ce e

lect

rons

,16.

1A, 9

0Ry

1 ps

in 9

day

s on

30-C

PU X

eon@

3.0G

Hz

clus

ter/

Gig

abit

MD

cal

cula

tions

512

ion

pair

s of [

bmim

][PF

6] (L

-V in

terf

ace)

:

16,3

84 a

tom

s, 1

ns in

3 d

ays o

n 24

-CPU

Xeo

n@3.

0GH

zcl

uste

r/G

igab

it

Roo

m T

empe

ratu

re Io

nic

Liq

uids

Are

liqu

ids a

t tem

pera

ture

s aro

und

100o

C o

r bel

ow, w

hich

ar

e co

mpo

sed

sole

ly o

f ion

s.A

re o

rgan

ic sa

lts p

osse

ssin

g hi

gh d

egre

e of

asy

mm

etry

that

fr

ustra

tes p

acki

ng a

nd th

us in

hibi

t cry

stal

lizat

ion.

Usu

ally

com

pose

d of

org

anic

cat

ion

and

orga

nic

or in

orga

nic

anio

n.So

me

of th

e ex

ampl

es a

re im

idaz

oliu

m, p

yrid

iniu

m,

quat

erna

ry a

mm

oniu

m, t

etra

alky

lpho

spho

nium

and

pyrr

olid

iniu

msa

lts.

Phys

ical

pro

perti

es c

an b

e ta

ilore

d by

judi

ciou

s sel

ectio

n of

ca

tion,

ani

on a

nd su

bstit

uent

s.

Rei

char

dt’s

Pola

rity

Sca

le

TM

S

0W

ater

1L

ower

Alc

ohol

s

0

.6-0

.7Io

nic

Liq

uids

0.6

-0.7

Tol

uene

0

.1

[bm

im][

PF6]

210

cP11

Wat

er

0.8

cP78

Roo

m T

empe

ratu

re Io

nic

Liq

uids

(Sal

ts)

Low

vol

atili

tyO

rgan

ic c

atio

n, o

rgan

ic/in

orga

nic

anio

nPo

lar

liqui

ds a

t/nea

r am

bien

t con

ditio

nsL

arge

var

iety

of c

atio

ns, a

nion

sN

anop

artic

lesy

nthe

sis,

cata

lytic

rea

ctio

ns,

elec

trol

ytes

, sep

arat

ion

scie

nce,

pol

ymer

che

mis

try

η ε

Som

e ex

ampl

esSo

me

exam

ples

1,3-

dim

ethy

limid

azol

ium

chl

orid

e

[mm

im][C

l]

trifl

uoro

met

hylim

ide

anio

n

[N(C

F 3) 2

]-

[HC

(SO

2CF 3

) 2]-

Bis

(trifl

uoro

sulp

hony

l) m

ethy

l ani

on

P(C

4H9)

4+

tetr

abut

ylph

osph

oniu

m c

atio

n

[PF 6

]-H

exaf

luor

opho

spha

tean

ion

[BF 4

]-

tetr

aflu

orob

orat

ean

ion

Our

wor

kO

ur w

ork

Tra

nspo

rt a

nd D

ynam

ics i

n [m

mim

][C

l] (M

D, A

IMD

)

Stru

ctur

e in

[mm

im][

Cl]

(MD

, AIM

D)

Stru

ctur

e of

vap

our-

liqui

d in

terf

ace

(MD

)

Stru

ctur

e, d

ynam

ics o

f bul

k [b

mim

][PF

6] (A

IMD

)

[bm

im][

PF6]

–C

O2

mix

ture

s for

pro

duct

ext

ract

ion

(MD

, AIM

D)

Ref

ined

pot

entia

l mod

el fo

r [b

mim

][PF

6]

Gas

Pha

se c

alcu

latio

ns to

inte

rpre

t sol

ubili

ty d

ata

of C

O2

in IL

s(A

IMD

)

Nan

oclu

ster

sof I

Ls(

MD

)

Stru

ctur

e fa

ctor

, [m

mim

][C

l]

∑=

ijji

ji

ji

QS

ff

ccQ

S)

()

(

Stru

ctur

e fa

ctor

of d

eute

riate

d1,

3-di

met

hylim

idaz

oliu

m c

hlor

ide

Wet

Tow

el: S

(Q) i

s pr

edom

inan

tly d

eter

min

ed b

y in

tram

olec

ular

stru

ctur

e al

one

Exp

erim

ent.:

Har

dacr

eet.al.

J. C

hem

. Phy

s. 1

18, 2

73, (

2003

)Si

mul

atio

n: B

harg

ava

and

Bal

asub

ram

ania

n, J

CP

(200

5)

c i,c

jco

ncen

tratio

n,

f i,

f jne

utro

n sc

atte

ring

leng

ths

S i

j(Q)

is th

e pa

rtial

stru

ctur

e fa

ctor

drkrkr

rg

rQ

Sij

ij∫∞

−+

=0

2si

n]1

)(

[4

1)

(π

ρ

[mm

im][

Cl]:

Inte

rmol

ecul

ar S

truc

ture

Abo

ut 7

chl

orid

e io

ns s

urro

und

a ca

tion

Bh

arg

ava

an

d B

ala

sub

ram

an

ian

, JC

P (

20

05

)

Inte

rmol

ecul

ar S

truc

ture

: Spa

tial D

istr

ibut

ion

Func

tions

, [m

mim

][C

l]

Cla

ssic

al M

D re

sult

for

isos

urfa

ce v

alue

s 0.

0001

5 an

d 0.

0002

(XXX

) (bl

ue)

This

hig

h de

nsity

of c

hlor

ide

ions

is

resp

onsi

ble

for t

he s

mal

l pea

k in

the

g(r)

nea

r 6 Å

Bh

arg

ava

an

d B

ala

sub

ram

an

ian

, JC

P (

20

05

)

Prob

abili

ty d

ensi

ty o

f chl

orid

e io

ns a

roun

d th

e ca

tion

Den

sity

bet

wee

n 5.

5 Å

and

6.8

Åfr

om

the

cent

re o

f the

ring

for i

sosu

rfac

e va

lue

0.00

01 (X

XX)

Form

atio

n of

a H

8-C

l hyd

roge

n bo

nd

B.L

. Bha

rgav

a an

d S.

Bal

asub

ram

ania

n, C

hem

. Phy

s. L

ett.

(200

6)

Prob

abili

ty d

ensi

ty o

f chl

orid

e io

ns a

roun

d th

e ca

tion

CPM

D re

sults

for i

sosu

rfac

e va

lue

0.03

75 a

tom

s/Å

3C

lass

ical

MD

resu

lts fo

r iso

surf

ace

valu

e 0.

0375

ato

ms/

Å3

B.L

. Bha

rgav

a an

d S.

Bal

asub

ram

ania

n, C

hem

. Phy

s. L

ett.

(200

6)

Shea

r V

isco

sity

dtt

CT

kVP

BSh

ear

)(

0αβ

η∫∞

=

Gre

en –

Kub

o re

latio

n:

⟩⟨

=)0(

)(

)(

αβαβ

αβP

tP

tC

P

Whe

re

Shea

r Vis

cosi

ty :

[bm

im][P

F 6]

at 3

50 K

(exp

tl.)

~

0.0

1 P

a.s

[mm

im][C

l] at

425

K(s

imul

atio

ns)~

0.0

6 P

a.s

Blo

ck a

vera

ge o

ver 6

blo

cks

Diff

usio

n an

d So

lvat

ion

Dyn

amic

s

D ~

10-1

0 m2 s

-1

Mca

tion

>

M

anio

n

Dca

tion

>

D

anio

n

<U> a

nion

<

<U

> cat

ion

B.L

. Bha

rgav

a an

d S.

Bal

asub

ram

ania

n, J

. Che

m. P

hys.

(200

5)

-Sol

vent

rel

axat

ion

proc

ess i

s dom

inat

ed b

y

anio

ns

-Ultr

afas

trel

axat

ion

is d

ue to

the

ratt

ling

of

anio

ns in

thei

r ca

ge

-Rot

atio

n of

the

catio

nan

d its

diff

usio

n ar

e

resp

onsi

ble

for

slow

rel

axat

ion

-Sol

vatio

nof

a d

ipol

e an

d th

e an

ion

proc

eeds

on

sim

ilar

times

cale

s.-S

olva

tion

dyna

mic

s is

at le

ast b

ipha

sic.

Freq

uenc

y sp

ectr

um (A

bin

itio

MD

)

•C-H

8 st

retc

hing

mod

e is

red

shift

ed d

ue to

hyd

roge

n bo

ndin

g.

B.L

. Bha

rgav

a an

d S.

Bal

asub

ram

ania

n, C

hem

. Phy

s. L

ett.

(200

6)

Chl

orid

e ra

ttlin

g

||||||

|||Fr

eque

ncy

shift

s of i

ntra

mol

ecul

arvi

brat

iona

lm

odes

due

to in

term

olec

ular

ass

ocia

tion

[bm

im][

PF6]

: Liq

uid-

vapo

urin

terf

ace

Inte

rfac

e 2

Inte

rfac

e 1

Z

Bul

k Li

quid

X-r

ay R

efle

ctiv

ity/C

apill

ary

wav

e th

eory

/Pla

nar

Inte

rfac

eD

euts

ch e

t al,

JAC

S (2

005)

Stru

ctur

e Fa

ctor

,

ρ(z)

is u

nkno

wn

B

uild

mod

els

to fi

t exp

erim

ent

No

uniq

ue d

eter

min

atio

n of

r fr

om R

(qz)

is p

ossi

ble,

du

e to

loss

of p

hase

info

rmat

ion

Poss

ible

fits

to e

xper

imen

t

Deu

tsch

et a

l, JA

CS

(200

5)

Sim

ulat

ions

: Mas

s Den

sity

Pro

file

Bha

rgav

a&

Bal

asub

ram

ania

n, J

AC

S (2

006)

Den

sity

at 3

00K

:Si

mul

atio

n: 1

.34

g/cc

Expe

rimen

t: 1.

36 g

/cc

Tem

pera

ture

dep

ende

nce

Tw

o sy

stem

size

s

Enha

nced

ele

ctro

n de

nsity

at i

nter

face

Sim

ulat

ion:

0.4

7 e/

A3

(Bul

k: 0

.41

e/A

3 )Ex

perim

ent:

0.5

e/A

3

Bha

rgav

a&

Bal

asub

ram

ania

n, J

AC

S (2

006)

Ther

mal

Exp

ansi

on

Coe

ffici

ent:

Sim

ulat

ion:

63x

10-5

K-1

Expe

rimen

t: 60

x10-5

K-1

Red

dat

a av

erag

ed o

ver

seve

ral

inde

pend

ent t

raje

ctor

ies

Hyd

roph

obic

surf

ace

[bm

im][

PF6]

Li

quid

-Vap

or

inte

rfac

e

Ion

cont

ribut

ions

Tota

l = C

atio

n+

Ani

on

Con

trib

utio

ns

Bha

rgav

a&

Bal

asub

ram

ania

n, J

AC

S (2

006)

-Cat

ion

coat

s th

e su

rfac

e-O

ut o

f Pha

se c

ontr

ibut

ions

from

ani

ons

and

catio

nsde

crea

ses

the

ampl

itude

of o

scill

atio

ns in

the

tota

l el

ectr

on d

ensi

ty p

rofil

e-C

harg

e or

derin

g at

Inte

rfac

e

Cha

in O

rient

atio

nR

ing

Orie

ntat

ion

Surf

ace

is h

ydro

phob

ic

Bha

rgav

a&

Bal

asub

ram

ania

n, J

AC

S (2

006)

Issu

es:

60%

hig

her s

urfa

ce te

nsio

n[7

3 m

N/m

+/-2

20 m

N/m

] (E

xpt.:

45

mN

/m)

Pol

ariz

able

mod

el c

ould

do

bette

r at t

he in

terfa

ce

Sum

mar

y•

Impo

rtan

ce o

f a p

rope

r tre

atm

ent o

f the

cat

ion-

anio

n hy

drog

en b

ond

•In

tram

olec

ular

vibr

atio

nals

hifts

can

be

calc

ulat

ed fo

r bul

k sy

stem

s. J

UST

LIK

E EX

PER

IMEN

TS!!

•Th

e IL

-vap

ouri

nter

face

exh

ibits

rich

str

uctu

ral b

ehav

ior,

incl

udin

g ch

arge

ord

erin

g. C

oncu

rren

t exp

erim

ents

, ref

ined

m

odel

bui

ldin

g an

d ex

tens

ive

sim

ulat

ions

are

nee

ded

to

arriv

e at

a c

onsi

sten

t pic

ture

(Slo

utsk

in, L

ynde

n-B

ell,

Bal

asub

ram

ania

n&

Deu

tsch

, JC

P (2

006)

(In

Pres

s)).

•Abinitio

MD

of r

elev

ant I

Lssu

ch a

s [b

mim

][PF 6

] aid

us

in

fixin

g is

sues

pres

ent i

n em

piric

al p

oten

tials

.•

Mic

rosc

opic

repr

esen

tatio

n of

CO

2or

gani

zatio

nin

[b

mim

][PF 6

] rea

lised

.•

IL n

anoc

lust

ers

of s

peci

fic d

imen

sion

s co

uld

show

in

tere

stin

g st

ruct

ural

feat

ures

.•

GO

AL:

Hie

rarc

hica

l mod

elbu

ildin

g in

ord

er to

atta

in

mic

rom

eter

and

mic

rose

cond

s