Hexagonal Boron Nitride (h-BN) in Solutes Separation
167
precursors. It should be noted that the reaction is mostly accompanied by toxic byproducts. The deposition of thin h-BN on transition metals was formerly conducted
by ultrahigh vacuum CVD (UHVCVD) [40], but CVD of the h-BN on metallic
surfaces at high pressures has recently been prosperous [41]. Malcolm Basche [42]
was carried out the thermal decomposition of ammonia (NH 3 ) with boron trichloride (BCl 3 ) at high temperatures to deposit the BN films on the surface. In the other
work, ammonia and diborane (B 2 H 6 ) as precursors were applied to deposit the BN
coatings less than 600 nm thick on the surface of metals such as Mo, Si, Ge, and
Ta at a temperature ranging from 600 to 1000 °C [43]. Furthermore, working with
other precursors, like H 3 B 3 Cl 3 N 3 , BH 3 , BF 3 –NH 3 , BCl 3 –NH 3 , and B 2 H 6 –NH 3 for
getting uniform thin films has been also reported [44–47]. Some common CVD
procedures for h-BN nanosheet growth were also performed, which used borazine
and ammonia borane with substrates including Cu [48–50], Ni [51], and Pt [41,
52, 53]. Thermal CVD method was extended by heating B, MgO, FeO powders
up to 1300 °C in a tube furnace under ammonia stream [54, 55]. Consequently,
depending on synthesis temperature, vertically standing h-BNs were produced on
Si/SiO 2 substrates with various morphologies and sizes. The nanosheets increased
in lateral size by increasing temperature from 1000 to 1200 °C, so that nanosheets
branching was done on the main nanosheet surface at temperature of 1300 °C. The
produced h-BN nanosheets have regularly covered the surface of SiO 2 with less
than 5 nm thickness. The microwave plasma CVD (MPCVD) based on catalyst-free
method was carried out by Yu et al. [56] to grow h-BN nanosheets on Si substrates.
The results indicated that triangular h-BN nanosheets were obtained with a size range
of 0.8–2.5 mm and varied tilting angles to substrates. To this end, the growth of a
few-layer h-BN with a wide area has been accomplished and even many works are
currently in the planning steps. However, the production of wafer-scale h-BN with
controlled layers and high crystalline quality remains a challenge.
3 Computer Simulation for Understanding the h-BN-Based
Membrane Filtration and Adsorption
Simulation technique is one of the most potent tools available to decision-makers
responsible for the design and evaluation of complex systems, which is defined as
the operation of a model of the system. Usually, it is costly or impractical to carry out
a range of experiments in the system. In other words, simulation makes possible the
investigation, analysis, and evaluation of conditions which would not be otherwise
practicable [57, 58]. The computer simulation methods are extended from macro
[59] to nanoscale [60, 61]. In this regard, the approach for complicated nanoscale
modeling at the molecular level has been provided by molecular simulations [62].
They have played a significant role in the past decades in our knowledge advance of
the association between microscopic and macroscopic features of 2D nanomaterials.
There are two types of molecular simulation, molecular dynamics (MD) simulation,
167
precursors. It should be noted that the reaction is mostly accompanied by toxic byproducts. The deposition of thin h-BN on transition metals was formerly conducted
by ultrahigh vacuum CVD (UHVCVD) [40], but CVD of the h-BN on metallic
surfaces at high pressures has recently been prosperous [41]. Malcolm Basche [42]
was carried out the thermal decomposition of ammonia (NH 3 ) with boron trichloride (BCl 3 ) at high temperatures to deposit the BN films on the surface. In the other
work, ammonia and diborane (B 2 H 6 ) as precursors were applied to deposit the BN
coatings less than 600 nm thick on the surface of metals such as Mo, Si, Ge, and
Ta at a temperature ranging from 600 to 1000 °C [43]. Furthermore, working with
other precursors, like H 3 B 3 Cl 3 N 3 , BH 3 , BF 3 –NH 3 , BCl 3 –NH 3 , and B 2 H 6 –NH 3 for
getting uniform thin films has been also reported [44–47]. Some common CVD
procedures for h-BN nanosheet growth were also performed, which used borazine
and ammonia borane with substrates including Cu [48–50], Ni [51], and Pt [41,
52, 53]. Thermal CVD method was extended by heating B, MgO, FeO powders
up to 1300 °C in a tube furnace under ammonia stream [54, 55]. Consequently,
depending on synthesis temperature, vertically standing h-BNs were produced on
Si/SiO 2 substrates with various morphologies and sizes. The nanosheets increased
in lateral size by increasing temperature from 1000 to 1200 °C, so that nanosheets
branching was done on the main nanosheet surface at temperature of 1300 °C. The
produced h-BN nanosheets have regularly covered the surface of SiO 2 with less
than 5 nm thickness. The microwave plasma CVD (MPCVD) based on catalyst-free
method was carried out by Yu et al. [56] to grow h-BN nanosheets on Si substrates.
The results indicated that triangular h-BN nanosheets were obtained with a size range
of 0.8–2.5 mm and varied tilting angles to substrates. To this end, the growth of a
few-layer h-BN with a wide area has been accomplished and even many works are
currently in the planning steps. However, the production of wafer-scale h-BN with
controlled layers and high crystalline quality remains a challenge.
3 Computer Simulation for Understanding the h-BN-Based
Membrane Filtration and Adsorption
Simulation technique is one of the most potent tools available to decision-makers
responsible for the design and evaluation of complex systems, which is defined as
the operation of a model of the system. Usually, it is costly or impractical to carry out
a range of experiments in the system. In other words, simulation makes possible the
investigation, analysis, and evaluation of conditions which would not be otherwise
practicable [57, 58]. The computer simulation methods are extended from macro
[59] to nanoscale [60, 61]. In this regard, the approach for complicated nanoscale
modeling at the molecular level has been provided by molecular simulations [62].
They have played a significant role in the past decades in our knowledge advance of
the association between microscopic and macroscopic features of 2D nanomaterials.
There are two types of molecular simulation, molecular dynamics (MD) simulation,