MOLECULES, CARACTERISTICS AND TOPOLOGY

STUDY THE ROLE OF SURFCTANT HEADGROUP IN SEED MEDIETED

SYNTESIS
DPPC

[ DPPC ]
[ atoms ]
C33
CH3p
C34
CH3p
C35
CH3p
N
NL
C32
CH2
C31
CH2

0.40000
0.40000
0.40000
-0.50000
0.30000
0.40000

0
0
0
0
0
1

O32
P
O33
O34
O31
C3
C2
O21
C21
O22
C22
C23
C24
C25
C26
C27
C28
C29
C210
C211
C212
C213
C214
C215
C216
C1
O11
C11
O12
C12
C13
C14
C15
C16
C17
C18
C19
C110
C111
C112
C113
C114
C115
C116
[ bonds
C33
C34
C35
N
C32
C31
O32
P

OA
P
OM
OM
OA
CH2
CH1
OE
C
O
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH3
CH2
OE
C
O
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH3

-0.80000
1.70000
-0.80000
-0.80000
-0.70000
0.40000
0.30000
-0.70000
0.70000
-0.70000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.50000
-0.70000
0.80000
-0.60000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000

]
N
N
N
C32
C31
O32
P
O33

gb_21
gb_21
gb_21
gb_21
gb_27
gb_18
gb_28
gb_24

1
1
1
1
1
2
2
2
2
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
18
18
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33

P
P
O31
C3
C2
C2
O21
C21
C21
C22
C23
C24
C25
C26
C27
C28
C29
C210
C211
C212
C213
C214
C215
C1
O11
C11
C11
C12
C13
C14
C15
C16
C17
C18
C19
C110
C111
C112
C113
C114
C115

O34
O31
C3
C2
O21
C1
C21
O22
C22
C23
C24
C25
C26
C27
C28
C29
C210
C211
C212
C213
C214
C215
C216
O11
C11
O12
C12
C13
C14
C15
C16
C17
C18
C19
C110
C111
C112
C113
C114
C115
C116

[ angles ]
; ai
aj
C33
N
C33
N
C33
N
C34
N
C34
N
C35
N
N
C32
C32
C31
C31
O32
O32
P

gb_24
gb_28
gb_18
gb_27
gb_18
gb_27
gb_10
gb_5
gb_23
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_18
gb_10
gb_5
gb_23
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
ak
C34
C35
C32
C35
C32
C32
C31
O32
P
O33

gromos type
ga_13
ga_13
ga_13
ga_13
ga_13
ga_13
ga_15
ga_15
ga_26
ga_14

O32
O32
O33
O33
O34
P
O31
C3
C3
O21
C2
O21
O21
O22
C21
C22
C23
C24
C25
C26
C27
C28
C29
C210
C211
C212
C213
C214
C2
C1
O11
O11
O12
C11
C12
C13
C14
C15
C16
C17
C18
C19
C110
C111
C112
C113
C114

P
P
P
P
P
O31
C3
C2
C2
C2
O21
C21
C21
C21
C22
C23
C24
C25
C26
C27
C28
C29
C210
C211
C212
C213
C214
C215
C1
O11
C11
C11
C11
C12
C13
C14
C15
C16
C17
C18
C19
C110
C111
C112
C113
C114
C115

O34
O31
O34
O31
O31
C3
C2
O21
C1
C1
C21
O22
C22
C22
C23
C24
C25
C26
C27
C28
C29
C210
C211
C212
C213
C214
C215
C216
O11
C11
O12
C12
C12
C13
C14
C15
C16
C17
C18
C19
C110
C111
C112
C113
C114
C115
C116

[ impropers ]
; ai
aj
ak
O21
C3
C1
C21
O21
C22
C11
O11
C12

ga_14
ga_5
ga_29
ga_14
ga_14
ga_26
ga_15
ga_13
ga_13
ga_13
ga_22
ga_31
ga_16
ga_35
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_22
ga_31
ga_16
ga_35
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
al
C2
O22
O12

gromos type
gi_2
gi_1
gi_1

[ dihedrals ]
; ai
aj
ak
C33
N
C32
N
C32
C31
N
C32
C31
C32
C31
O32
C31
O32
P
C31
O32
P
O32
P
O31
O32
P
O31
P
O31
C3
O31
C3
C2
C3
C2
O21
C3
C2
C1
C2
O21
C21
O21
C21
C22
C21
C22
C23
C22
C23
C24
C23
C24
C25
C24
C25
C26
C25
C26
C27
C26
C27
C28
C27
C28
C29
C28
C29 C210
C29 C210 C211
C210 C211 C212
C211 C212 C213
C212 C213 C214
C213 C214 C215
C2
C1
O11
C1
O11
C11
O11
C11
C12
C11
C12
C13
C12
C13
C14
C13
C14
C15
C14
C15
C16
C15
C16
C17
C16
C17
C18
C17
C18
C19
C18
C19 C110
C19 C110 C111
C110 C111 C112
C111 C112 C113
C112 C113 C114
C113 C114 C115

SERINE

al
C31
O32
O32
P
O31
O31
C3
C3
C2
C1
C21
O11
C22
C23
C24
C25
C26
C27
C28
C29
C210
C211
C212
C213
C214
C215
C216
C11
C12
C13
C14
C15
C16
C17
C18
C19
C110
C111
C112
C113
C114
C115
C116

gromos type
gd_29
gd_4
gd_36
gd_29
gd_20
gd_27
gd_20
gd_27
gd_29
gd_34
gd_29
gd_34
gd_13
gd_40
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_29
gd_13
gd_40
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34

[ SER ]
[ atoms ]
N
N
H
H
CA
CH1
CB
CH2
OG
OA
HG
H
C
C
O
O
[ bonds
N
N
CA
CA
CB
OG
C
C

-0.31000
0.31000
0.00000
0.26600
-0.67400
0.40800
0.450
-0.450

0
0
1
2
2
2
3
3

]
H
CA
CB
C
OG
HG
O
+N

gb_2
gb_21
gb_27
gb_27
gb_18
gb_1
gb_5
gb_10

[ angles ]
; ai
aj
-C
N
-C
N
H
N
N
CA
N
CA
CB
CA
CA
CB
CB
OG
CA
C
CA
C
O
C

ak
H
CA
CA
CB
C
C
OG
HG
O
+N
+N

[ impropers ]
; ai
aj
N
-C
CA
N
C
CA

ak
CA
C
+N

al
H
CB
O

gromos type
gi_1
gi_2
gi_1

[ dihedrals ]
; ai
aj
-CA
-C
-C
N
-C
N

ak
N
CA
CA

al
CA
C
C

gromos type
gd_14
gd_44
gd_43

gromos type
ga_32
ga_31
ga_18
ga_13
ga_13
ga_13
ga_13
ga_12
ga_30
ga_19
ga_33

N
N
N
CA

CA
CA
CA
CB

CB
C
C
OG

OG
+N
+N
HG

gd_34
gd_45
gd_42
gd_23

ETHYL ALCOHOL

[ ETHH ]
[ atoms ]
EH
H
EO
OA
EC1
CH2
EC2
CH3

0.40800
-0.67400
0.26600
0.00000

[ bonds ]
EH
EO
EO
EC1
EC1
EC2

gb_1
gb_18
gb_27

[ angles ]
; ai
aj
EH
EO
EO
EC1
[ impropers ]
; ai
aj

ak
EC1
EC2

0
0
0
1

gromos type
ga_12
ga_15

ak

al

gromos type

[ dihedrals ]
; ai
aj
ak
EH
EO
EC1

al
EC2

gromos type
gd_23

CTAB
IUPAC: Cetyltrimethylammonium Bromide
AuNR formation: Yes
Selectivity: 89%
CMC1: 0,1 mM
CMC2: 0,27 M

AuNR Aspect ratio: 3.3

Length: 40 4.8 nm
Width: 12.4 2.3 nm

[ moleculetype ]
; Name
nrexcl
CTA
3
[ atoms ]
; nr type resnr resid atom
1 CH3p
1
CTA
CN1
2 CH3p
1
CTA
CN2
3 CH3p
1
CTA
CN3
4
NL
1
CTA
NTM
5
CH2
1
CTA
CA
6
CH2
1
CTA
CB
7
CH2
1
CTA
CC
8
CH2
1
CTA
CD
9
CH2
1
CTA
CE
10
CH2
1
CTA
CF
11
CH2
1
CTA
CG
12
CH2
1
CTA
CH
13
CH2
1
CTA
CI
14
CH2
1
CTA
CJ
15
CH2
1
CTA
CK
16
CH2
1
CTA
CM
17
CH2
1
CTA
CN
18
CH2
1
CTA
CO
19
CH2
1
CTA
CP
20
CH3
1
CTA
CQ
; total charge of the molecule:
[ bonds ]
; ai
aj
1
4
2
4
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13

funct
2
2
2
2
2
2
2
2
2
2
2
2

c0
gb_21
gb_21
gb_21
gb_21
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27

cgnr charge
mass
1
0.250 15.0350
1
0.250 15.0350
1
0.250 15.0350
1
0.000 14.0067
1
0.250 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270
5
0.000 14.0270
5
0.000 14.0270
5
0.000 15.0350
0.000
c1

total_charge

;
;
;
;
;
;
;
;
;
;
;
;
;
;
;
;

1.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

13
14
15
16
17
18
19

14
15
16
17
18
19
20

[ pairs ]
; ai
aj
1
6
2
6
3
6
4
7
5
8
6
9
7
10
8
11
9
12
10
13
11
14
12
15
13
16
14
17
15
18
16
19
17
20
[ angles ]
; ai
aj
1
4
1
4
1
4
2
4
2
4
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19

2
2
2
2
2
2
2
funct
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27

ak
2
3
5
3
5
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20

[ dihedrals ]
; ai
aj
ak

funct
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2

all 1-4 pairs but the ones excluded in GROMOS itp

al

angle
ga_13
ga_13
ga_13
ga_13
ga_13
ga_13
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
funct

fc

ph0

cp

mult

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17

4
4
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18

5
5
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19

6
6
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20

1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

gd_29
gd_29
gd_29
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34

HEA16Br
IUPAC: N,N-dimethyl-N-cetyl-N-(2-hydroxypropyl)ammonium Bromide
AuNR formation: Yes
Selectivity: 88%
CMC1: 0.925 mM
AuNR Aspect ratio: 3.0
Length: 30 5.2 nm
Width: 10 1.3 nm

[ moleculetype ]
; Name
nrexcl
HEA
3
[ atoms ]
; nr type
1
H
2
OA

resnr
1
1

resid
HEA
HEA

atom
H
O

cgnr charge
mass
1
0.408 1.00000
1 -0.674 16.0000

total_charge

3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23

CH2
CH3p
CH3p
CH2
NL
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH3

[ bonds ]
ai
aj
1
2
2
3
3
6
6
7
4
7
5
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23

1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA

funct
c0
2
gb_1
2
gb_18
2
gb_27
2
gb_21
2
gb_21
2
gb_21
2
gb_21
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27

[ pairs ] ;
; ai
aj funct
1
6
1
2
7
1
3
8
1
4
9
1
5
9
1

C19
C18
C17
C20
N
C21
C22
C23
C24
C25
C26
C27
C28
C29
C30
C31
C32
C33
C34
C35
C36

1
1
1
1
1
1
2
2
2
2
2
3
3
3
3
3
4
4
4
4
4

0.366
0.400
0.400
0.300
-0.500
0.300
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

14.0270
15.0350
15.0350
14.0270
14.0067
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
15.0350

;
;
;
;
;
;
;
;
;
;
;
;
;
;
;
;

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

c1

all 1-4 pairs but the ones excluded in GROMOS itp

6
7
8
9
10
11
12
13
14
15
16
17
18
12
13

9
10
11
12
13
14
15
16
17
18
19
20
21
22
23

[ angles ]
ai
aj
1
2
2
3
7
6
4
7
5
7
4
7
5
7
6
7
5
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22

1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

ak
3
6
3
8
8
6
6
8
4
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23

[ dihedrals ]
ai
aj
ak
6
3
2
1
7
6
3
2
5
7
8
9
4
7
8
9
5
7
6
3
4
7
6
3
7
8
9 10
8
9 10 11

funct
angle
2 ga_12
2 ga_13
2 ga_15
2 ga_13
2 ga_13
2 ga_13
2 ga_13
2 ga_13
2 ga_13
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
al
1
1
1
1
1
1
1
1

funct
gd_23
gd_34
gd_29
gd_29
gd_29
gd_29
gd_36
gd_34

fc

ph0

cp

mult

9
10
11
12
13
14
15
16
17
18
19
20

10
11
12
13
14
15
16
17
18
19
20
21

11
12
13
14
15
16
17
18
19
20
21
22

12
13
14
15
16
17
18
19
20
21
22
23

1
1
1
1
1
1
1
1
1
1
1
1

gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34

HPA16Br
IUPAC:N,N-dimethyl-N-cetyl-N-(2-hydroxypropyl)ammonium Bromide
AuNR formation: Yes
Selectivity: 85 %
CMC1:
AuNR Aspect ration: 4.2
Length: 30 3.0 nm
Width: 7.2 0.8 nm

[ moleculetype ]
; Name
nrexcl
hpa
3
[ atoms ]
; nr type
1
H
2
OA
3
CH2
4
CH2
5
CH2
6 CH3p
7 CH3p
8
NL

resnr
1
1
1
1
1
1
1
1

resid
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA

atom
H
O
C18
C19
C20
C17
C16
N

cgnr charge
mass
1
0.408 1.00000
1 -0.674 16.0000
1
0.266 14.0270
1
0.100 14.0270
1
0.300 14.0270
1
0.400 15.0350
1
0.400 15.0350
1 -0.500 14.0067

total_charge

9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH3

[ bonds ]
ai
aj
1
2
2
3
3
4
4
5
5
8
7
8
6
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23
23
24

1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA
HPA

funct
c0
2
gb_1
2
gb_18
2
gb_27
2
gb_27
2
gb_21
2
gb_21
2
gb_21
2
gb_21
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27

[ pairs ] ;
; ai
aj funct
1
4
1
2
5
1
3
8
1
4
9
1
5
10
1
6
10
1
7
10
1
8
11
1
9
12
1

C21
C22
C23
C24
C25
C26
C27
C28
C29
C30
C31
C32
C33
C34
C35
C36

1
2
2
2
2
2
3
3
3
3
3
4
4
4
4
4

0.300
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
15.0350

;
;
;
;
;
;
;
;
;
;
;
;
;
;
;
;

1.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

c1

all 1-4 pairs but the ones excluded in GROMOS itp

10
11
12
13
14
15
16
17
18
19
20
21

13
14
15
16
17
18
19
20
21
22
23
24

[ angles ]
ai
aj
1
2
2
3
8
5
7
8
6
8
7
8
6
8
5
8
6
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23

1
1
1
1
1
1
1
1
1
1
1
1
ak
3
4
4
9
9
5
5
9
7
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

[ dihedrals ]
ai
aj
ak
4
3
2
5
4
3
5
8
9
8
9
10
8
9
10
9
10
11
10
11
12
11
12
13
12
13
14
13
14
15
14
15
16
15
16
17

funct
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
al
1
2
10
11
11
12
13
14
15
16
17
18

angle
ga_12
ga_13
ga_15
ga_13
ga_13
ga_13
ga_13
ga_13
ga_13
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15

funct
ph0
1
gd_23
1
gd_34
1
gd_29
1
gd_4
1
gd_36
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34

fc

cp

mult

16
17
18
19
20
21

17
18
19
20
21
22

18
19
20
21
22
23

19
20
21
22
23
24

1
1
1
1
1
1

gd_34
gd_34
gd_34
gd_34
gd_34
gd_34

HBA16Br
IUPAC: N,N-dimethyl-N-cetyl-N-(2-hydroxybutyl)ammonium Bromide

AuNR formation: Yes

Selectivity: 82 %
CMC1:
AuNR aspect ratio: 4.4
Length: 39 6.4 nm
Width: 8.8 1.2 nm

[ moleculetype ]
; Name
HBA

nrexcl
3

[ atoms ]
; nr type
1
H
2
OA
3
CH2
4 CH3p
5 CH3p
6
CH2
7
CH2
8
CH2
9
NL
10
CH2
11
CH2
12
CH2

resnr
1
1
1
1
1
1
1
1
1
1
1
1

resid
HBA
HBA
HBA
HBA
HBA
HBA
HBA
HBA
HBA
HBA
HBA
HBA

atom
H
O
C15
C16
C17
C18
C19
C20
N
C21
C22
C23

cgnr charge
mass
1
0.408 1.00000
1 -0.674 16.0000
1
0.266 14.0270
1
0.400 15.0350
1
0.400 15.0350
1
0.000 14.0270
1
0.100 14.0270
1
0.300 14.0270
1 -0.500 14.0067
1
0.300 14.0270
2
0.000 14.0270
2
0.000 14.0270

total_charge

;
;
;

0.000
0.000
0.000

13
14
15
16
17
18
19
20
21
22
23
24
25
; total

CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH3
charge

1
HBA
C24
1
HBA
C25
1
HBA
C26
1
HBA
C27
1
HBA
C28
1
HBA
C29
1
HBA
C30
1
HBA
C31
1
HBA
C32
1
HBA
C33
1
HBA
C34
1
HBA
C35
1
HBA
C36
of the molecule:

[ bonds ]
; ai
aj
1
2
2
3
3
6
6
7
7
8
8
9
4
9
5
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23
23
24
24
25

funct
c0
2
gb_1
2
gb_18
2
gb_27
2
gb_27
2
gb_27
2
gb_21
2
gb_21
2
gb_21
2
gb_21
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27

[ pairs ]
; ai
aj
1
6
2
7
3
8
4
7
5
7
6
9
7
10
8
11
9
12

funct
1
1
1
1
1
1
1
1
1

2
0.000
2
0.000
2
0.000
3
0.000
3
0.000
3
0.000
3
0.000
4
0.000
4
0.000
4
0.000
4
0.000
5
0.000
5
0.000
0.000

14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
15.0350

;
;
;
;
;
;
;
;
;
;
;
;
;

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

c1

all 1-4 pairs but the ones excluded in GROMOS itp

10
11
12
13
14
15
16
17
18
19
20
21
22

13
14
15
16
17
18
19
20
21
22
23
24
25

1
1
1
1
1
1
1
1
1
1
1
1
1

[ angles ]
; ai
aj
1
2
2
3
3
6
6
7
9
8
4
9
5
9
4
9
5
9
8
9
5
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23
23
24

ak
3
6
7
8
7
10
10
8
8
10
4
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25

[ dihedrals ]
; ai
aj
ak
1
2
3
6
2
3
6
7
3
6
7
8
6
7
8
9
5
9 10 11
9 10 11 12
9 10 11 12
10 11 12 13

funct
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
al
1
1
1
1
1
1
1
1

angle
ga_12
ga_13
ga_15
ga_15
ga_15
ga_13
ga_13
ga_13
ga_13
ga_13
ga_13
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
funct
gd_23
gd_34
gd_34
gd_36
gd_29
gd_36
gd_4
gd_34

fc

ph0

cp

mult

11
12
13
14
15
16
17
18
19
20
21
22

12
13
14
15
16
17
18
19
20
21
22
23

13
14
15
16
17
18
19
20
21
22
23
24

14
15
16
17
18
19
20
21
22
23
24
25

1
1
1
1
1
1
1
1
1
1
1
1

gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34

EA16Br
IUPAC: N,N-dimethyl-N-cetyl-N-ethylammonium Bromide
AuNR formation: Yes
Selectivity:
CMC1:
AuNR Aspect ratio: 4.2
Length: 48.68 5.28 nm
Width: 11.39 1.55 nm

[ moleculetype ]
; Name
nrexcl
HEA
3
[ atoms ]
; nr type
1
H
2
OA
3
CH2
4 CH3p
5 CH3p
6
CH2
7
NL
8
CH2
9
CH2

resnr
1
1
1
1
1
1
1
1
1

resid
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA

atom
H
O
C19
C18
C17
C20
N
C21
C22

cgnr charge
1
0.408
1 -0.674
1
0.366
1
0.400
1
0.400
1
0.300
1 -0.500
1
0.300
2
0.000

mass
1.00000
16.0000
14.0270
15.0350
15.0350
14.0270
14.0067
14.0270
14.0270

total_charge

;
;

0.000
0.000

10
11
12
13
14
15
16
17
18
19
20
21
22
23

CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH2
CH3

[ bonds ]
ai
aj
1
2
2
3
3
6
6
7
4
7
5
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23

1
1
1
1
1
1
1
1
1
1
1
1
1
1

HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA
HEA

funct
c0
2
gb_1
2
gb_18
2
gb_27
2
gb_21
2
gb_21
2
gb_21
2
gb_21
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27

[ pairs ] ;
; ai
aj funct
1
6
1
2
7
1
3
8
1
4
9
1
5
9
1
6
9
1
7
10
1
8
11
1
9
12
1
10
13
1
11
14
1
12
15
1

C23
C24
C25
C26
C27
C28
C29
C30
C31
C32
C33
C34
C35
C36

2
2
2
2
3
3
3
3
3
4
4
4
4
4

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
14.0270
15.0350

;
;
;
;
;
;
;
;
;
;
;
;
;
;

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

c1

all 1-4 pairs but the ones excluded in GROMOS itp

13
14
15
16
17
18
12
13

16
17
18
19
20
21
22
23

[ angles ]
ai
aj
1
2
2
3
7
6
4
7
5
7
4
7
5
7
6
7
5
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22

1
1
1
1
1
1
1
1

ak
3
6
3
8
8
6
6
8
4
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23

[ dihedrals ]
ai
aj
ak
6
3
2
1
7
6
3
2
5
7
8
9
4
7
8
9
5
7
6
3
4
7
6
3
7
8
9 10
8
9 10 11
9 10 11 12
10 11 12 13
11 12 13 14
12 13 14 15
13 14 15 16
14 15 16 17
15 16 17 18

funct
angle
2 ga_12
2 ga_13
2 ga_15
2 ga_13
2 ga_13
2 ga_13
2 ga_13
2 ga_13
2 ga_13
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
2 ga_15
al
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

funct
gd_23
gd_34
gd_29
gd_29
gd_29
gd_29
gd_36
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34

fc

ph0

cp

mult

16
17
18
19
20

17
18
19
20
21

18
19
20
21
22

19
20
21
22
23

1
1
1
1
1

gd_34
gd_34
gd_34
gd_34
gd_34

PA16Br
IUPAC:
AuNR formation: No
CMC1:

[ moleculetype ]
; Name
nrexcl
PA1
3
[ atoms ]
; nr type resnr
1 CH3
1
2 CH2
1
3 CH2
1
4 CH3p
1
5 CH3p
1
6
NL
1
7
CH2
1
8
CH2
1
9
CH2
1
10
CH2
1
11
CH2
1
12
CH2
1
13
CH2
1
14
CH2
1
15
CH2
1
16
CH2
1
17
CH2
1
18
CH2
1
19
CH2
1
20
CH2
1

resid
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1
PA1

atom
C18
C19
C20
C17
C16
N
C21
C22
C23
C24
C25
C26
C27
C28
C29
C30
C31
C32
C33
C34

cgnr charge
mass
1
0.000 15.0350
1
0.000 14.0270
1
0.350 14.0270
1
0.400 15.0350
1
0.400 15.0350
1 -0.500 14.0067
1
0.350 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270

total_charge

;
;
;
;
;
;
;
;
;
;
;
;
;
;

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

21
22

CH2
CH3

[ bonds ]
ai
aj
2
1
3
2
4
6
5
6
3
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22

1
1

PA1
PA1

funct
c0
2
gb_27
2
gb_27
2
gb_21
2
gb_21
2
gb_21
2
gb_21
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27
2
gb_27

[ pairs ] ;
; ai
aj funct
1
6
1
2
7
1
3
8
1
4
8
1
5
8
1
6
9
1
7
10
1
8
11
1
9
12
1
10
13
1
11
14
1
12
15
1
13
16
1
14
17
1
15
18
1
16
19
1
17
20
1
18
21
1
12
22
1
[ angles ]
ai
aj
3
2
6
3
5
6

C35
C36

ak
1
2
4

4
4

0.000
0.000

14.0270
15.0350

;
;

0.000
0.000

c1

all 1-4 pairs but the ones excluded in GROMOS itp

funct
angle
2
ga_15
2
ga_15
2
ga_13

fc

5
5
4
4
3
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
;

6
6
6
6
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21

3
7
3
7
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22

[ dihedrals ]
ai
aj
ak
6
3
2
6
3
2
4
6
7
6
7
8
6
7
8
7
8
9
8
9
10
9
10
11
10
11
12
11
12
13
12
13
14
13
14
15
14
15
16
15
16
17
16
17
18
17
18
19
18
19
20
19
20
21

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
al
1
1
8
9
9
10
11
12
13
14
15
16
17
18
19
20
21
22

ga_13
ga_13
ga_13
ga_13
ga_13
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
funct
ph0
1
gd_4
1
gd_36
1
gd_29
1
gd_4
1
gd_36
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34

cp

mult

DHEA16Br
IUPAC: N-methyl-N-cetyl-N,N-(DiHydroxyEthyl)ammonium Bromide
AuNR formation: No
CMC1: 0.838 mM

[ moleculetype ]
; Name
nrexcl
HBA
3
[ atoms ]
; nr type resnr resid atom
1
H
1
DHE
H
2
OA
1
DHE
O
3
CH2
1
DHE
C15
4 CH3p
1
DHE
C16
5 CH3p
1
DHE
C17
6
CH2
1
DHE
C18
7
CH2
1
DHE
C19
8
CH2
1
DHE
C20
9
NL
1
DHE
N
10
CH2
1
DHE
11
CH2
1
DHE
12
CH2
1
DHE
13
CH2
1
DHE
14
CH2
1
DHE
15
CH2
1
DHE
16
CH2
1
DHE
17
CH2
1
DHE
18
CH2
1
DHE
19
CH2
1
DHE
20
CH2
1
DHE
21
CH2
1
DHE
22
CH2
1
DHE
23
CH2
1
DHE
24
CH2
1
DHE
25
CH3
1
DHE
; total charge of the molecule:
[ bonds ]
; ai
aj funct
c0
1
2
2
gb_1
2
3
2
gb_18
3
6
2
gb_27
6
7
2
gb_27
7
8
2
gb_27

cgnr charge
mass
total_charge
1
0.408 1.00000
1 -0.674 16.0000
1
0.266 14.0270
1
0.400 15.0350
1
0.400 15.0350
1
0.000 14.0270
1
0.100 14.0270
1
0.300 14.0270
1 -0.500 14.0067
C21
1
0.300 14.0270
; 0.000
C22
2
0.000 14.0270
; 0.000
C23
2
0.000 14.0270
; 0.000
C24
2
0.000 14.0270
; 0.000
C25
2
0.000 14.0270
; 0.000
C26
2
0.000 14.0270
; 0.000
C27
3
0.000 14.0270
; 0.000
C28
3
0.000 14.0270
; 0.000
C29
3
0.000 14.0270
; 0.000
C30
3
0.000 14.0270
; 0.000
C31
4
0.000 14.0270
; 0.000
C32
4
0.000 14.0270
; 0.000
C33
4
0.000 14.0270
; 0.000
C34
4
0.000 14.0270
; 0.000
C35
5
0.000 14.0270
; 0.000
C36
5
0.000 15.0350
; 0.000
0.000
c1

8
4
5
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

9
9
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25

[ pairs ]
; ai
aj
1
6
2
7
3
8
4
7
5
7
6
9
7
10
8
11
9
12
10
13
11
14
12
15
13
16
14
17
15
18
16
19
17
20
18
21
19
22
20
23
21
24
22
25
[ angles ]
; ai
aj
1
2
2
3
3
6
6
7
9
8
4
9

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
funct
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

gb_21
gb_21
gb_21
gb_21
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27

ak
3
6
7
8
7
10

funct
2
2
2
2
2
2

all 1-4 pairs but the ones excluded in GROMOS itp

angle
ga_12
ga_13
ga_15
ga_15
ga_15
ga_13

fc

5
4
5
8
5
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23

9
9
9
9
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

10
8
8
10
4
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25

[ dihedrals ]
ai
aj
ak
1
2
3
6
2
3
6
7
3
6
7
8
6
7
8
9
5
9 10 11
9 10 11 12
9 10 11 12
10 11 12 13
11 12 13 14
12 13 14 15
13 14 15 16
14 15 16 17
15 16 17 18
16 17 18 19
17 18 19 20
18 19 20 21
19 20 21 22
20 21 22 23
21 22 23 24
22 23 24 25

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2

al
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

ga_13
ga_13
ga_13
ga_13
ga_13
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15

funct
gd_23
gd_34
gd_34
gd_36
gd_29
gd_36
gd_4
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34
gd_34

ph0

cp

mult

BA16Br
IUPAC: N,N-dimethyl-N-cetyl-N-butylammonium Bromide
AuNR formation: No
CMC1:

[ moleculetype ]
; Name
nrexcl
BA1
3
[ atoms ]
; nr type
1 CH3
2 CH2
3 CH2
4 CH3p
5 CH3p
6
NL
7
CH2
8
CH2
9
CH2
10
CH2
11
CH2
12
CH2
13
CH2
14
CH2
15
CH2
16
CH2
17
CH2
18
CH2
19
CH2
20
CH2
21
CH2
22
CH3
[ bonds ]
ai
aj
2
1
3
2
4
6
5
6
3
6
6
7
7
8

resnr
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1

resid
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1
BA1

funct
c0
2
gb_27
2
gb_27
2
gb_21
2
gb_21
2
gb_21
2
gb_21
2
gb_27

atom
C18
C19
C20
C17
C16
N
C21
C22
C23
C24
C25
C26
C27
C28
C29
C30
C31
C32
C33
C34
C35
C36

cgnr charge
mass
1
0.000 15.0350
1
0.000 14.0270
1
0.350 14.0270
1
0.400 15.0350
1
0.400 15.0350
1 -0.500 14.0067
1
0.350 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
2
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
3
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270
4
0.000 14.0270
4
0.000 15.0350

c1

total_charge

;
;
;
;
;
;
;
;
;
;
;
;
;
;
;
;

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

8
9
10
11
12
13
14
15
16
17
18
19
20
21

9
10
11
12
13
14
15
16
17
18
19
20
21
22

2
2
2
2
2
2
2
2
2
2
2
2
2
2

[ pairs ] ;
; ai
aj funct
1
6
1
2
7
1
3
8
1
4
8
1
5
8
1
6
9
1
7
10
1
8
11
1
9
12
1
10
13
1
11
14
1
12
15
1
13
16
1
14
17
1
15
18
1
16
19
1
17
20
1
18
21
1
12
22
1

gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27
gb_27

[ angles ]
ai
aj
ak
3
2
1
6
3
2
5
6
4
5
6
3
5
6
7
4
6
3
4
6
7
3
6
7
6
7
8
7
8
9
8
9
10
9
10
11
10
11
12

funct
2
2
2
2
2
2
2
2
2
2
2
2
2

all 1-4 pairs but the ones excluded in GROMOS itp

angle
ga_15
ga_15
ga_13
ga_13
ga_13
ga_13
ga_13
ga_13
ga_15
ga_15
ga_15
ga_15
ga_15

fc

11
12
13
14
15
16
17
18
19
20
;

12
13
14
15
16
17
18
19
20
21

13
14
15
16
17
18
19
20
21
22

[ dihedrals ]
ai
aj
ak
6
3
2
6
3
2
4
6
7
6
7
8
6
7
8
7
8
9
8
9
10
9
10
11
10
11
12
11
12
13
12
13
14
13
14
15
14
15
16
15
16
17
16
17
18
17
18
19
18
19
20
19
20
21

2
2
2
2
2
2
2
2
2
2
al
1
1
8
9
9
10
11
12
13
14
15
16
17
18
19
20
21
22

ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
ga_15
funct
ph0
1
gd_4
1
gd_36
1
gd_29
1
gd_4
1
gd_36
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34
1
gd_34

cp

mult

Au.itp
[ moleculetype ]
; name
nrexcl
AU1
3
[ atoms ]
; nr type
1
Au
2
Au
3
Au
4
Au
[ bonds ]
; ai
aj
1
2
1
3
1
4
2
3
2
4
3
4

resnr
1
1
1
1
funct
1
1
1
1
1
1

resid
AU1
AU1
AU1
AU1
b0
0.288
0.288
0.288
0.288
0.288
0.288

atom
Au1
Au2
Au3
Au4

cgnr
1
1
1
1

charge
0.000
0.000
0.000
0.000

kb
8.000076e+05
8.000076e+05
8.000076e+05
8.000076e+05
8.000076e+05
8.000076e+05

mass
196.9666
196.9666
196.9666
196.9666

total_charge

[ position_restraints ]
; i funct
fcx
1
1
1000
2
1
1000
3
1
1000
4
1
1000

fcy
1000
1000
1000
1000

fcz
1000
1000
1000
1000

STRATEGY FOR TO TEST THE ADATATION OF THE PARAMERS

Use de degree of biding dissociation of C 16HDAB and C16DHAB in micelles,
with three different temperatures, second the reference J. Chem. Eng. Data
2013, 58, 334342. So this is important because the bromide parameters,
was tested second a variation of the temperature, how is presented in J.
Chem. Eng. Data 2014, 59, 3434-3448.

C16HDAB

C16DHAB

Dados para a adaptao de parmetros para DTAB

Fonte: Effect of Headgroup Size on the Thermodynamic Properties of
Micellization of Dodecyltrialkylammonium Bromides;J. Chem. Eng. Data 2011,
56, 865873.

1 - Pois ento o projeto de pesquisa : Construir um sistema onde existe

brometo em uma quantidade ajustvel adsorvido na superfcie de ouro (100).
a) Enviar os arquivos e pedir que aa a alterao, particularmente no
arquivo ffbonded.itp.
b) Calcular, segundo o tamanho e nmero de tomos da estrutura (100), qual
deve ser o nmero de brometos adsorvidos para criar o ambiente de cada
tipo de faceta.
1400 tomos de ouro em 8 camadas / 8 camadas = 175 exposto em uma das
superfcies. Proporo Br/Au = xx(Br) / 175 = proporo
Proporo estudada:
(111) (EOH) = 0,06 Br/Au, ACS Nano, 2016, 10 (2), pp 29602974. Ajustar
para baixo com 0,05.
Numero de brometos: xx(Br) = 0,05 x 175 = 8,75 brometos.
Numero de brometos em Marialore 2013: 18,32 brometos.
(110) (XXX) = 0,07 Br/Au, deve ter valor intermedirio segundo Magnussen
Chem. Rev., 2002, 102 (3), pp 679726. Deixar em 0,07.
Numero de brometos: xx(Br) = 0,07 x 175 = 12,25 brometos.
Numero de brometos em Marialore 2013: 23,81 brometos.
(100) (QCB) = 0,08 Br/Au, ACS Nano, 2016, 10 (2), pp 29602974. Ajustar
para cima 0,1.
Numero de brometos: xx(Br) = 0,1 x 175 = 17,5 brometos.
Numero de brometos em Marialore 2013: 24,11 brometos.

(250) = 0,32 Br/Au, deduzido de Nano Lett., 2015, 15 (6), pp 41614169.

Numero de brometos: xx(Br) = 0,32 x 175 = 56 brometos.
Numero de brometos em Marialore 2016: 25,15 brometos.

c) Aplicar a tcnica de deteco de canais por gradeamento do espao para

verificar a passagem da espcie AuBr2-, pelos canais...usando a tcnica de
cadeias de Markov. Para isso tenho de parametrizar esta espcie...
2 - Estudar a parametrizao de interao brometo grupo amino-catinico
pela formao micelar do C12TAB. O estudo deve ser realizado com variao
da temperatura (com o modelo de brometo R), e testar para as propriedades:
tamanho das micelas, grau de dissociao do contraon, e parmetros
termodinmicos: energia livre de micelizao, entalpia de micelizao e
entropia de micelizao, que possui valores bem distintos com a variao
da temperatura. Portanto devo perguntar ao Prof. Claudio se vivel medir
estas propriedades termodinmicas.

3 Fazer a simulao dos sistemas hidroxilados, e testar a comparao com

a passagem por canais em comparao a espcie AuBr2-.

Fazer um estudo com os parmetros de Israelachvili, para estes

surfactantes para prever o tipo de estrutura que devem formar de acordo
com o tamanho dos grupos na estrutura e ver estes mesmos parmetros nos
fatores que influencias o resultante da sntese, como a adio de brometo,
a presena de cloreto, a adio de salicilato, o uso de co surfactantres,
o uso de estruturas com hidroxilas... posso incluir na equao do
parmetro critico um fator de interao molecular /???
Talvez os diferentes contraons de brometo sejam bons em situaes
diferentes, como o modelo R, no segura um agregado grande de micela
cilndrica, um modelo N, poderia segurar o agregado grande estvel...

Se eu usar os valores experimentais de raio de micelas medido para os

hidroxilados, posso estimar o valor do parametro l, por outro lado o valor
da rea da esfera, com o numero de agregao gera o parmetro A... por
outro lado, o dado do raio calcula o volume da esfera e com o numero de
agregao, posso calcular o volume V dos grupos apolares.

Para uma soluo de CTAB 0,1 M, qual o valor destes parmetros ?

O problema ... quando possvel a transio micelar ?... quando o CPP
for maior que 1/3... porque o cloreto em CTA+ no permite que o CPP seja
maior que 1/3 ?