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Computer Simulation of Magnetic Properties of Human Blood
Computer Simulation of Magnetic Properties of Human Blood
www.elsevier.com/locate/cplett
Abstract
The magnetic susceptibility of deoxygenated human red blood cell (RBC) is determined by Monte Carlo computer simulations using a
primitive model comprised of a hard-spheres fluid with magnetic central point dipoles in presence of an external magnetic field. Two
variations of this primitive model are considered. In the first case, a dipolar hard sphere describes a RBC, whereas in the second case
it represents a reduced hemoglobin molecule. The magnetic susceptibility is obtained from the observed linear correlation between
the magnetization and the external magnetic field. Very good agreement with experimental values is obtained for the second model.
2006 Elsevier B.V. All rights reserved.
0009-2614/$ - see front matter 2006 Elsevier B.V. All rights reserved.
doi:10.1016/j.cplett.2006.11.003
M.E. Cano et al. / Chemical Physics Letters 432 (2006) 548–552 549
Fig. 1. MC simulated values for the magnetization M of a DHS fluid in the presence of an external field H for models I (a) and II (b). Results correspond
108, 256 and 500 particles. Lines are linear least-square fits for each simulated system.
where nRC is the number of red cells contained within 1 ml (5.7 ± 0.2) · 104 and (5.7 ± 0.2) · 104 for 108, 256 and
of blood, nRC = 5 · 109 [18], and vRC is the magnetic sus- 500 particles, respectively. The proper thermodynamic
ceptibility of a red blood cell, the magnetic susceptibility value of vp could be obtained by extrapolation in the limit
of a red blood cell is obtained using Eqs. (8) and (9), N1 ! 0. From a linear extrapolation, it results
vp = 6.4 · 104, that is a value higher than the experimen-
vRC 5 1015 : ð10Þ
tal data by at least a factor of 20.
According to Eq. (5), the magnetization M of a RBC due
to the effect of an external magnetic field H is given by 3.2. Model II
M ¼ vRC H: ð11Þ
In Model II, the magnetic properties of human blood
Assuming that the magnetization M is basically given by are described by a fluid of reduced hemoglobin molecules.
the dipolar moment of the cell, lRC, i.e. Using reported experimental values for the dipolar moment
M ¼ lRC =V RC ; ð12Þ and X-ray crystallographic effective diameter of this mole-
where VRC is the volume occupied by a RBC,
VRC = 9.0 · 1011 ml [18], then Eqs. (10)–(12) enable us
to have a estimated value of lRC,
lRC 4:5 1031 H: ð13Þ
In terms of the magnetic field intensity B = l0H, where
l0 = 4p · 107 Tm/A is the magnetic permeability in vac-
uum, Eq. (13) can be rewritten as
lRC 3:4B 1025 ; ð14Þ
2
where the units of lRC are A m .
In Model I, the diameter of a DHS particle is obtained
from VRC and its dipolar moment from Eq. (14). Simula-
tions were performed for a temperature T = 300 K and
for a concentration nRC = 5 · 109 cells/cm3. Independently
of the number of particles used in the simulations, the mag-
netization M changed linearly with the external field H. In
Fig. 1-a we report this behaviour for the cases of 108, 256 Fig. 2. Magnetic susceptibility as a function of the inverse of the number
and 500 particles, where the systematic dependence of the of particles (N1) for a dipolar hard-spheres fluid (model II), obtained
from MC simulated values for the magnetization of a DHS fluid in the
results tends to reduce as the number of particles increases.
presence of an external field. Line in dots is a linear least-square fit; solid
The magnetic susceptibility vp was calculated as the slope line is the experimental value given by Sakhnini and Khuzaie [17], and
of the straight line fitted to the simulation data M versus dashed line is the theoretical prediction according to the Langevin–
H. The obtained values for vp are (4.0 ± 0.20) · 104, Brillouin model.
M.E. Cano et al. / Chemical Physics Letters 432 (2006) 548–552 551
Table 1
Values of the simulated values of the magnetic susceptibility, vp, and molecular parameters for a system of dipolar hard spheres representing a fluid of red
blood cells (Model I) and a fluid of reduced hemoglobin molecules (Model II)
Model Dipolar moment (A m2) HS diameter (nm) Magnetic susceptibility (MC) Magnetic susceptibility (Experiment)
I 3.4 B · 1025 5560.1 6.4 · 104 6.07 · 106 6 vp 6 2.2 · 105
II 7.416 · 1023 6.4 7.5 · 107 7.33 · 107
The predicted susceptibilities for both models are compared with the experimental values, as explained in the text.
cule (7.416 · 1023 A m2 [17] and 6.4 nm [19], respectively), where lRF and l0 are the magnetic permeability for the
the magnetization of a DHS fluid at temperature continuum surrounding the spherical cavity and vacuum,
T = 300 K and concentration nHRB = 2.67 · 108 RHB mol- respectively. Due to the magnetizable cavity, the external
ecules per red cell was studied (Fig. 1b). Using the simu- field that must be considered in Eq. (4) is the field produced
lated values of vp for different number of particles, an inside the cavity Hc, i.e.
extrapolated value can be obtained in the thermodynamic
9lRF l0
limit N1 ! 0, obtaining vp = 7.5 · 107 (Fig. 2). From Hc ¼ H; ð16Þ
the magnetization curves of erythrocytes under a static ðlRF þ 2l0 Þð2lRF þ l0 Þ
magnetic field, Sakhnini and Khuzaie [17] determined that These equations can be applied if we know the value of the
vp = 7.33 · 107, which is very close to the Langevin–Brill- magnetic permeability of the surrounding media, lRF.
l2
ouin theoretical prediction, vp ¼ N3kT ¼ 7:49 107 . Model However, since
II improves notably the accuracy of the MC simulated pre-
l ¼ l0 ð1 þ vÞ; ð17Þ
diction. In Table 1 we summarize the results described in
6
this section. and v 10 for human blood, then lRF l0, and from
Eq. (16) Hc = H. Then the Reaction-Field expressions re-
duce to the FBC equations.
4. Reaction-Field method
( 2
2
lRF l0
pr3 ½3ð^r e1 Þð^r e2 Þ ðe1 e2 Þ 2 p
R3 2lRF þl0
e1 e2 if r < R
/RF ðr; e1 ; e2 Þ ¼ ð15Þ
0 if r > R;
552 M.E. Cano et al. / Chemical Physics Letters 432 (2006) 548–552
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