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Fluid Phase Equilibria 484 (2019) 53e59

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Fluid Phase Equilibria


j o u r n a l h o m e p a g e : w w w . e l s e v i e r . c o m / l o c a t e / fl u i d

Temperature-dependent coefficient of surface tension prediction


model without arbitrary parameters
Haibo Kou a, Weiguo Li a, b, *, Xuyao Zhang a, Niandong Xu a, Xianhe Zhang a,
Jiaxing Shao a, Jianzuo Ma a, Yong Deng a, Ying Li a
a
College of Aerospace Engineering, Chongqing University, Chongqing, 400044, China
b
State Key Laboratory of Coal Mine Disaster Dynamics and Control, Chongqing University, Chongqing, 400044, China

a r t i c l e i n f o a b s t r a c t

Article history: In this study, we report a temperature-dependent prediction model without arbitrary parameters for the
Received 8 August 2018 coefficient of surface tension of homogeneous liquid, and then validate it by the available experimental
Received in revised form data of fifteen kinds of pure liquids. Very small maximum deviation or absolute average deviation be-
18 November 2018
tween predicted and experimental results has been obtained. The prediction model uncovers the
Accepted 21 November 2018
Available online 23 November 2018
inherent relationship between the coefficient of surface tension, boiling point, heat of evaporation, heat
capacity, and coefficient of linear expansion. Furthermore, it reveals that the decrease of cohesion energy
determines the decline of coefficient of surface tension and can analyze the variation of coefficient of
Keywords:
Coefficient of surface tension
surface tension with increasing temperature.
Temperature-dependent © 2018 Elsevier B.V. All rights reserved.
Homogeneous liquid
Prediction model

1. Introduction which can be variable for different measurement methods; and


the other one, impurity of tested specimens [13], which is
Surface tension is an important thermophysical property for especially a problem for the measurement of liquid metals. The
materials. It is a reflection of the nature of material surface. The contamination by oxygen can cause a dramatic decrease of sur-
knowledge of it is significant to a wide range of surface phenomena face tension [14]. Thus, it is possible to partially compensate the
[1e6]. Moreover, surface tension also plays an important role in effects of surface contaminants by calculating a mean value of
many processes and can have a decisive effect on both process the higher surface tension values only for liquid metals [10].
control and product quality [7e9]. The two primary factors which Keene [10] and Mills [7] reviewed the surface tension experi-
have effects on the magnitude of surface tension are chemical mental data and gave recommend values for many pure metals
composition of phases and temperature [10]. Thus, the liquid, and in section 3.2, their recommend values are compared
temperature-dependence of surface tension is very important and with the model predictions.
has long been concerned by researchers. As mentioned above, challenges lie in constructing high
In order to measure the coefficient of surface tension of liq- temperature experimental environments and measuring tech-
uids, a great amount of efforts have been made and various niques. Meanwhile, theoretical research plays a crucial role in the
experimental technologies were reported [7,10e12]. However, understanding of material properties. And theoretical models can
the experimental results at different temperatures, especially at lead to financial and time savings since they can significantly
elevated temperatures, can be affected by many factors. Gener- minimize the amount of experimental testing [15]. Therefore,
ally speaking, experimental uncertainties of the coefficient of substantial efforts have been directed towards development of
surface tension can arise from the following two reasons: sys- reliable models characterizing the temperature-dependent coef-
tematic errors due to experimental methods (typically±2%) [7], ficient of surface tension, and many theoretical models have been
developed. For the majority of liquids, their coefficient of surface
tension decreases approximately linearly with increasing tem-
perature in some temperature ranges. Thus, the following
* Corresponding author. College of Aerospace Engineering, Chongqing University,
Chongqing, 400044, China.
expression is frequently used to represent the experimental re-
E-mail address: wgli@cqu.edu.cn (W. Li). sults [7,10,13,16,17]:

https://doi.org/10.1016/j.fluid.2018.11.024
0378-3812/© 2018 Elsevier B.V. All rights reserved.
54 H. Kou et al. / Fluid Phase Equilibria 484 (2019) 53e59

Moreover, their study shows that CNSur =CNBul can be valued as a


List of symbols constant from the melting point to boiling point [32]. However,
recent researches [33,34] show a different expression of the surface
gðTÞ coefficient of surface tension at temperature T free energy for solid materials: gS ¼ ½1  ðCNSur =CNBul Þ1=2 EBulðSÞ . It
TB boiling point can be seen that different researchers may hold different opinions
TM melting point about the specific expression of the surface free energy for solids.
T0 reference temperature Moreover, as an extension of the relationship between surface free
gS surface free energy of solid materials energy and bulk cohesion energy from solid to liquid state, maybe
gL surface free energy of liquid materials the specific expression of Aqra and Ayyad's equation should change.
CNSur coordination numbers of the surface atom Fortunately, no matter what the specific expression is, we can reach a
CNBul coordination numbers of the bulk atom conclusion from above discussion that the surface free energy of
EBul(S) bulk cohesion energy of solid materials liquid materials is proportional to their bulk cohesion energy, and
EBul(L) bulk cohesion energy of liquid materials propose a unified expression:
K proportionality coefficient
DHvap heat of evaporation
Cv(t) temperature dependent molar heat capacity at gL ¼ KEBulðLÞ (2)
constant volume
aðtÞ temperature dependent coefficient of linear where gL donates the surface free energy of liquid, EBul(L) denotes
expansion the bulk cohesion energy, and K is a proportionality coefficient,
which is related to the coordination numbers of the surface and
bulk liquid atom.
In liquid materials science, surface tension and surface free
energy always have the same magnitude and dimension. Thus, they
dg
gðTÞ ¼ gðTM Þ þ ðT  TM Þ (1) are not strictly differentiated in most surface researches of liquid
dT
materials. Extend Eq. (2) to different temperatures between the
where gðTÞ and gðTM Þ denote the coefficient of surface tension at melting point and boiling point, we can obtain:
temperature T and melting point TM , respectively. Some other in-
vestigations show that the variation with temperature of some h i
liquids' surface tension is obviously not linear, and use quadratic gL ðT0 Þ  gL ðTÞ ¼ K EBulðLÞ ðT0 Þ  EBulðLÞ ðTÞ (3)
equation to describe the temperature-dependent surface tension
[18e21]. In addition, there are also some approaches to present the where gðT0 Þ and gðTÞ are the coefficient of surface tension at
coefficient of surface tension at different temperatures, such as the arbitrary reference temperature T0 and study temperature T,
corresponding states principle [1,22e25], the gradient theory respectively. EBul(L) (T0) and EBul(L) (T) are the molar bulk cohesion
[3,26,27], parachor method [28,29], and so on. These methods and energy at temperatures T0 and T, respectively. Their difference can
researches provide new ways to study the temperature-dependent also be expressed as:
surface tension for various liquids and greatly contribute to the
knowledge of it. However, the proposed models sometimes furnish
fitting parameters [4]. And calculation of these fitting parameters ðT
relies on a number of experimental data at different temperatures. EBulðLÞ ðT0 Þ  EBulðLÞ ðTÞ ¼ Cv ðtÞdt (4)
More importantly, although many attempts have been made to T0
correlate surface tension with other material properties, limited
success has been achieved [10]. where Cv(t) denotes the molar heat capacity at constant volume.
In this study, a new temperature-dependent coefficient of sur- When temperature increases near the boiling point, materials
face tension prediction model without any arbitrary parameter is are at liquid state, surface tensions are still quite large. However,
developed, and then validated by the available experimental data of once they are gasified at the boiling point, their surface tension
fifteen kinds of pure liquids. The model uncovers the inherent changes to zero abruptly at ordinary pressure. Therefore, the heat of
relationship between the temperature-dependent coefficient of evaporation should be considered in the cohesion energy at the
surface tension, boiling point, heat of evaporation, heat capacity, boiling point, which is:
and coefficient of linear expansion. It reveals the law governing the
variation of coefficient of surface tension with temperature. 2 3
TðB

gL ðT0 Þ  gL ðTB Þ ¼ K 6
4
7
Cv ðtÞdt þ DHvap 5 (5)
2. Theoretical derivation
T0

In materials science, surface tension and surface free energy are


highly correlated and widely concerned by researchers. Some re- where TB is the boiling point, DHvap is the molar heat of evapora-
searchers [30,31] propose that the surface free energy of solid ma- tion, gL ðTB Þ is the coefficient of surface tension at boiling point and
terials is related to the coordination numbers and bulk cohesion equal to zero. Then, the proportionality coefficient K can be
energy: gS ¼ ð1  CNSur =CNBul ÞEBulðSÞ , where gS denotes the surface expressed as:
free energy of solid; CNSur and CNBul denote coordination numbers of
the surface atom and that of the corresponding bulk one, respec- gL ðT0 Þ
tively; and EBul(S) denotes the bulk cohesion energy. After that, Aqra ð TB ¼K (6)
and Ayyad [32] extend the above equation to liquid state: gL ¼ Cv ðtÞdt þ DHvap
ð1  CNSur =CNBul ÞEBulðLÞ , where gL denotes the surface free energy T0

of liquid materials, and EBul(L) denotes their bulk cohesion energy. Substituting Eqs. (4) and (6) in Eq. (3), it becomes:
H. Kou et al. / Fluid Phase Equilibria 484 (2019) 53e59 55

 
gL ðT0 Þ Cv ðTB  TÞ þ DHVap
ðT gL ðTÞ ¼  (10)
gL ðT0 Þ 1 þ aðT  T0 Þ Cv ðTB  T0 Þ þ DHVap
gL ðT0 Þ  gL ðTÞ ¼ ð TB Cv ðtÞdt (7)
Cv ðtÞdt þ DHvap T0 In this way, a new temperature-dependent coefficient of surface
T0
tension prediction model without any arbitrary parameter is
developed. It reveals the inherent relationship between the coef-
which can also be presented as:
ficient of surface tension, boiling point, heat of evaporation, heat
ðT capacity, and coefficient of linear expansion. If one of the above
Cv ðtÞdt parameters is harder to be obtained than surface tension, then the
gL ðTÞ T0 surface tension can be used to calculate other material parameters.
¼ 1  ðT (8)
gL ðT0 Þ B In the following section, available experimental data of fifteen
Cv ðtÞdt þ DHvap kinds of pure liquids are found to validate the model. Furthermore,
T0
the model can also help analyze the variation of coefficient of
In addition, surface tension is a macro reflection of intermo- surface tension with increasing temperature.
lecular or interatomic forces. Definition of coefficient of surface
tension indicates it has the dimension of force per unit length. We 3. Results and discussion
hold the point that the force per unit length is generally affected by
two parts, the force between each molecule or atom and the 3.1. Surface tension of compounds
quantity of molecule or atom per unit length. Eq. (8) reflects the
force between molecules or atomics but does not include the The surface tension experimental data of tetrachloromethane
quantity change of them per unit length with increasing temper- (CCl4) [41], trichloromethane (CHCl3), benzene (C6H6), phenol
ature. Let a0 denotes the bond length at reference temperature T0, (C6H5OH) [42], and water (H2O) [21,41,43] are found and corre-
RT
then bond length at temperature T is a0 ð1 þ T0 aðtÞdtÞ, where aðtÞ sponding values are predicted by the model. The reference
is the temperature-dependent coefficient of linear expansion. Then, temperature, boiling point, and heat of evaporation of these
the ratio of quantity of atoms or molecules per unit length at calculated materials are shown in Table 1. Their temperature-
RT dependent coefficient of volume expansions are shown in
temperature T and T0 can be easily obtained as 1=ð1 þ T0 aðtÞdtÞ.
Table 2, and the coefficient of linear expansion can be taken as
Researches also show that thermal expansion is an influence factor
one third of it [39]. The molar heat capacity of CCl4 is 133.9
that has effects on the surface tension of liquids [35e37]. Consid-
J=ðmol$KÞ [39]. The specific heat capacity of other compounds are
ering the above analyses, this part should be multiplied in Eq. (8).
shown from Table 3 to Table 6.
Then a temperature-dependent coefficient of surface tension pre-
Comparisons between experimental and predicted coefficient of
diction model for liquids can be obtained:
surface tension of CCl4 (a), CHCl3 (b), C6H6 (c), C6H5OH (d), and H2O
0 1 (e) are shown in Fig. 1. One can see that good agreement has been
ðT obtained. The maximum deviations between experimental and
B C
B C predicted results are listed in Table 1, those of CCl4, CHCl3, C6H6, and
B Cv ðtÞdt C
gL ðT0 Þ B C C6H5OH are rather small. As for H2O, there is a relatively large
gL ðTÞ ¼ ðT  B 1  ð TB
T0 C (9)
B C maximum deviation (2.40%) between the experimental data and
B C
1þ aðtÞdt B Cv ðtÞdT þ DHVap C predicted results. This is resulted from the facts that the variation
T0 @ T0 A
with temperature of the quantity of hydrogen bond is ignored in
the model. To our knowledge, water has a higher surface tension
For a large amount of materials, the coefficient of linear because of the relatively high attraction through hydrogen bonds
expansion and molar heat capacity are constant in a large tem- [45]. And the quantity of hydrogen bonds decreases with increasing
perature range between the melting point and boiling point temperature [46]. However, in the presented model, decreasing of
[38e40]. Thus, the model can also be expressed as: the quantity of hydrogen bond is not sufficiently considered, which
makes the predicted results higher than experimental data.

Table 1
The physical parameters of calculated materials and maximum deviation between Table 3
experimental and predicted results [42e44]. The specific heat capacity of CHCl3 at different temperatures [42].

Materials CCl4 CHCl3 C6H6 C6H5OH H2O Temperature (K) 273.0 293.0 313.0 333.0
Reference temperature (K) 288.1 273.0 293.0 333.0 273.0 Specific heat capacity (J/(gK)) 0.958 0.963 0.968 0.976
Boiling point (K) 349.9 334.2 353.1 454.8 373.0
Heat of evaporation (J/g) 195.1 244.9 393.2 489.0 2257.0
Number of experimental points 3 4 4 6 37
Maximum deviation (%) 0.39 1.35 0.35 0.40 2.40 Table 4
The specific heat capacity of C6H6 at different temperatures [42].

Temperature (K) 293.0 313.0 333.0 353.0


Table 2 Specific heat capacity (J/(gK)) 1.716 1.767 1.828 1.881
The temperature-dependent coefficient of volume expansion of calculated mate-
rials, bðTÞ ¼ 103  ða þ 2bT  103 þ 3cT 2  105 Þ[44].

Materials CCl4 CHCl3 C6H6 C6H5OH Hg Table 5


Temperature range (oC) 0e76 0e63 11e80 36e157 0e300 The specific heat capacity of C6H5OH at different temperatures [42].
a 1.18384 1.10715 1.17626 0.83400 0.18152
Temperature (K) 333.0 353.0 373.0 393.0 413.0 433.0
b 0.89881 4.66473 1.27776 0.10732 0.00833
c 1.35135 1.74328 0.80648 0.44460 0.01338 Specific heat capacity (J/(gK)) 2.138 2.196 2.257 2.317 2.377 2.262
56 H. Kou et al. / Fluid Phase Equilibria 484 (2019) 53e59

Table 6
The temperature-dependent heat capacity and coefficient of linear expansion of H2O [43].

Temperature (K) 273.0 283.0 293.0 303.0 313.0 323.0 333.0 343.0 353.0 363.0 373.0

Specific heat capacity (J/(gK)) 4.218 4.192 4.182 4.178 4.179 4.181 4.184 4.189 4.196 4.205 4.216
Coefficient of linear expansion (mm/(mK)) 23.0 29.3 69.0 102.3 130.0 153.3 176.0

3.2. Surface tension of pure metal liquids recommend values and predicted coefficient of surface tension of Al
(a), Co (b), Cu (c), Fe (d), Ni (e), Mn (f), Sn (g), Ti (h), Zn (i), and Hg (j).
In this section, the coefficient of surface tension of ten kinds of It is obvious that good agreement has been obtained. The maximum
pure metal liquids at different temperatures were predicted and deviations between predicted and experimental data of Al, Co, Cu,
compared with experimental data. The thermophysical property Fe, Ni, Mn, Zn, and Hg are shown in Table 7, which are very small. As
parameters used in prediction are presented in Table 7 and Table 8. for Sn and Ti, their absolute average deviations (AAD) are 0.37% and
Comparisons between the predicted and experimental data are 0.23%, respectively. The temperature-dependent coefficient of
shown in Fig. 2. surface tension prediction model without arbitrary parameters has
Fig. 2 shows the comparisons between experimental data or been validated. In Fig. 2 (g), White [16] experimentally measured

Fig. 1. Comparisons between predicted results and experimental data of surface tension of CCl4 (a) [41], CHCl3 (b), C6H6 (c), C6H5OH (d) [42], and H2O (e) [21,41,43] as function of
temperature.
H. Kou et al. / Fluid Phase Equilibria 484 (2019) 53e59 57

Table 7
The physical parameters used in the coefficient of surface tension prediction and the maximum deviation of pure metal liquids [38e40,44,47].

Pure Reference temperature Molar heat capacity (J/ Coefficient of linear expansion (mm/ Boiling point Heat of evaporation (J/ Maximum deviation
metal (K) (molK)) (mK)) (K) mol) (%)

Al 933.0 31.748 110.5 2720.0 293846.7 0.62


Co 1770.0 40.501 91.0 3200.0 382586.7 0.27
Cu 1348.5 31.380 119.0 2848.0 304729.9 1.01
Fe 1812.0 46.024 82.0 3135.0 351192.8 0.28
Ni 1728.0 43.095 93.0 3187.0 372122.1 0.18
Mn 1518.0 46.024 177.0 2335.0 219757.1 0.65
a
Sn 550.0 86.0 2876.0 274173.2 0.37 (AAD)
Ti 1943.0 35.564 55.0 3000.0 426350.0 0.23 (AAD)
Zn 693.0 31.380 111.0 1180.0 115362.0 0.85
Hg 273.0 e e 629.7 58575.2 0.72
a
The temperature-dependent molar heat capacity of Sn is (J/(molK)):

Cp ðTÞ ¼ 21:539 þ 6:146  103 T þ 12:883  105 T 2 ð505K  800KÞ


Cp ðTÞ ¼ 28:451 ð800K  2876KÞ

the temperature-dependent surface tension of Sn and gave a linear the temperature-dependent coefficient of surface tension without
equation as Eq. (1) to describe its variation with temperature. One any arbitrary parameter. Furthermore, as can be seen in Fig. 2,
can see that both White's equation and our model reach good although there have been many experimental attempts to deter-
agreement with the experimental results. However, White's equa- mine the accurate values for surface tension, there is still poor
tion is a phenomenological formula and lacks physical bases. The agreement among the existing experimental results [13]. And the
model developed in this study has a significant value of predicting variation tendencies of the experimental data with increasing
temperature given by different researchers are also different. In this
Table 8 condition, the model developed in this study can also be used to
The specific heat capacity of Hg at different temperatures [42]. evaluate which of the experimental results are more convincing to
Temperature (K) 298.0 350.0 400.0 450.0 500.0 600.0 some extent.
Up to now, there have been many attempts to correlate surface
Specific heat capacity (J/(gK)) 0.140 0.138 0.137 0.136 0.136 0.135
tension of pure metals with material properties (e.g. heat of

Fig. 2. Comparisons between experimental data or recommend values and the predicted results of Surface tension of Al (a) [7,48e51], Co (b) [7,10,52e55], Cu (c) [7,10,55e59], Fe (d)
[10,55,56,60e63], Ni (e) [10,56,60,61,64,65], Mn (f) [10], Sn (g) [16], Ti (h) [10,54,65e68], Zn (i) [10], and Hg (j) [10] as function of temperature.
58 H. Kou et al. / Fluid Phase Equilibria 484 (2019) 53e59

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