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Computer Simulation of LiquidsSecond Edition$

Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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(p.529) List of Roman Symbols

(p.529) List of Roman Symbols

Source:
Computer Simulation of Liquids
Author(s):

Michael P. Allen

Dominic J. Tildesley

Publisher:
Oxford University Press

We give the principal sections in which the symbols are defined or used.

A

generic dynamical variable

2.1

A

Helmholtz free energy

2.2

A

surface area

14.1

A

rotation matrix

3.3

a

atomic index within molecule

1.3

a

molecular acceleration

3.2

a

quaternion

3.3

B

generic dynamical variable

2.3

B

second virial coefficient

1.4

b

atomic index within molecule

1.3

B

magnetic field

6.8, B.1

C0

spontaneous curvature

2.13

C1, C2

principal curvatures of a surface

2.13

CAB (t)

non-normalized time correlation function

2.7

cAB (t)

normalized time correlation function

2.7

ci

coefficient in the plane-wave expansion

13.2

CP

constant-pressure heat capacity

2.5

CV

constant-volume heat capacity

2.3

D

diffusion coefficient

2.7, 13.5

D

diffusion tensor

12.2

dab

intramolecular bond length

3.4

D

interface width

14.1

|D

Slater determinant

13.5

E

electric field

1.3

E

total internal energy

1.3

e

molecular orientation vector

3.3

F

external perturbing force

11.2

F

Landau free energy

2.13

Fqu

quantum force

13.5

f

force

1.3

fi

orbital occupation number

13.2

f

time-dependent probability distribution function

12.6

f

fugacity

4.7

fi j

force on i due to j

2.4

F,m

regular solid harmonic

6.6

G

Gibbs free energy

2.2

(p.530) Ĝ

influence function

6.3

G

Green’s function

13.6

G

matrix of Gaussian random variables

12.2

G

metric tensor

2.10

G

symmetry function for neural network

5.2

g

constraint force

3.4

g

number of degrees of freedom

3.8

g

Kirkwood g-factor

6.2

gkj

switching probability between quantum states

13.6

G, m

irregular solid harmonic

6.6

g(r)

pair distribution function

2.6, 8.2

gab (rab)

site–site pair distribution function

2.6

gℓℓm (r)

spherical harmonic coefficients of g

2.6, 8.2

g(rij, Ωi, Ωj)

molecular pair distribution function

2.6

Hamiltonian

1.3

H

magnetic field strength

6.8

H

occupation histogram

9.2

H

enthalpy

2.2

ħ

Planck’s constant h/2π‎

2.9

h

indicator function

10.2

H (x, ∆ x)

top-hat function

9.2, 14.1

I

ionic strength

6.5

I

moment of inertia tensor

3.3

i

atomic or molecular index

1.3

j

electric current

6.8

j

atomic or molecular index

1.3

K

kinetic energy

1.3

k

wavevector

1.6

k

rate constant

10.2

kB

Boltzmann’s constant

1.3

L

Lagrangian

3.1

L

simulation box length

1.6

iL

Liouville operator

2.1

molecular angular momentum

3.3

grid spacing

13.2

Lℓ,m

local expansion coefficient

6.6

m

vector of integers

6.2

m

possible outcome or state label

4.3

m

molecular mass

1.3

MI

mass of the nucleus I

13.1

M, m

multipole expansion coefficient

6.6

N

number of atoms or molecules

1.3

n

axis of rotation

3.3

n

nematic director

2.14, 14.7

n

possible outcome or state label

4.3

(p.531) O

octopole moment

1.3

P

number of processors in a parallel computer

7.4, 13.4

P

pressure

2.1

P

pressure tensor

14.1

P

instantaneous pressure

2.4

p

molecular momentum

1.3

PI

nuclear momentum

13.4

P

Legendre polynomial

2.14

Q

thermostat inertia

3.8

Q

quadrupole moment

1.3

Q

partition function

2.1

Q

orientational order tensor

2.14

q

generalized coordinate

1.3

q

charge

1.3

q(r)

reaction coordinate

10.1

q

transition state

10.2

r

position

1.3

ri j

ij separation

1.3

rab

ab site–site separation vector = ri a − rjb

1.3

rc

potential cutoff distance

1.6

re

equimolar dividing surface

14.5

RI

nuclear position

13.1

ri j

ij separation vector = ri − rj

1.3

rs, m

mechanically defined radius of tension

14.5

S

entropy

2.2

S

action

13.6

s

2D position = (x, y)

2.12

s

box-scaled position vectors

4.5

s

statistical inefficiency

8.4

s

imaginary time

13.4

sc

number of cells

6.3

T

instantaneous temperature

2.4

T

temperature

2.1

T

transformation matrix

9.3

t

time

2.1

tA

correlation time

2.7

U

propagator

3.2

uia

normal modes

13.4

V

volume

2.1

V

potential energy

1.3

v

molecular velocity

2.7

v(rij)

ij pair potential

1.3

W

weighting function

9.2

W

barostat inertia

3.9

W

charge assignment function

6.3

(p.532) W

instantaneous total virial

2.4

W

work

11.6

w

Wiener process

12.2

w(ri j)

pair virial

2.4

X

instantaneous total hypervirial

2.5

x (ri j)

pair hypervirial

2.5

Yℓm

spherical harmonic function

2.6

Z

configurational integral

2.2

z

valence

6.5

z

activity

4.6