The purpose of the current project is to know permeant interaction in the polymer. In this research, ammonia is the dissolved compound. Ammonia is a polar-chemical substance like water. The basis of its interaction with polymer is polarity. The polymer system chooses on this basis to get variant results. The ammonia-free energy inspects at infinite dilution with all-atom models.
The chosen polymers are polyethylene, polyvinylidene difluoride, and polyvinyl acetate. In our daily life, we use them. Polyethylene is the material for plastic bags. Our water filter contains polyvinylidene difluoride. The polarity of them is different. Polyethylene is nonpolar. Its interaction with ammonia might be dipole-induced dipole interaction. The polar-interaction with ammonia polarity increases in order polyvinylidene difluoride < polyvinyl acetate. This work also uses the copolymers of ethylene, vinylidene difluoride, and vinyl acetate. It helps to study the variant polar and nonpolar contrast between constituent monomers. Polyethylene and vinyl acetate copolymer apply in the drug-delivery system.
The performance of the polymer membrane needs to determine. So that, we must calculate the permeant dissolution free energy and diffusion coefficient. It observes with All-atom molecular dynamic simulation. It is a part of large-scale molecular dynamic simulation.
This simulation can interpret many physical properties in biological systems and polymers. These properties are pore-size distribution, free energy, and substance diffusion. Those properties are difficult to observe by experiment in the laboratory.
All-atom molecular dynamic is also an advanced method for polymers. It treats atomic detail and chain flexibility. But, this simulation requires large-scale computation currently. By standard simulation, many intermediate states produce in large quantities. It will increase the load in simulation. It becomes a challenge in computational research. Thus, the free energy of solvation measurement uses the method of energy representation. It is necessary to reduce computational demands.
In this research, polymer species examination calculates in room temperature and pressure. Each system contains single polymer species. It is necessary to prepare the initial configuration of the polymer system. There are two different steps for this. First, prepare a single polymer chain. Next is to subject the polymer chain to isothermal Molecular Dynamic simulation. Some parameters need to consider. This work includes variant numbers of the polymerization degree of homopolymer. Then, the total number of monomers is constant. After the system is ready, insert The ammonia into the polymer system as a test particle. It results in the solvation-free energy of ammonia.
The purpose of the
current
project is to know
permeant
interaction
in the polymer. In this research, ammonia is the dissolved compound. Ammonia is a polar-chemical substance like water. The basis of its
interaction
with polymer is polarity. The polymer
system
chooses on this basis to
get
variant results.
The
ammonia-free
energy
inspects at infinite dilution with all-atom models.
The
chosen polymers are polyethylene,
polyvinylidene
difluoride
, and polyvinyl acetate. In our daily life, we
use
them. Polyethylene is the material for plastic bags. Our water filter contains
polyvinylidene
difluoride
. The polarity of them is
different
. Polyethylene is
nonpolar
. Its
interaction
with ammonia might be dipole-induced dipole
interaction
. The polar-interaction with ammonia polarity increases in order
polyvinylidene
difluoride
< polyvinyl acetate. This work
also
uses
the copolymers of ethylene,
vinylidene
difluoride
, and vinyl acetate. It
helps
to study the variant polar and
nonpolar
contrast between constituent monomers. Polyethylene and vinyl acetate copolymer apply in the drug-delivery system.
The performance of the polymer membrane needs to determine.
So
that, we
must
calculate the
permeant
dissolution free
energy
and diffusion coefficient. It observes with All-atom
molecular
dynamic
simulation
. It is a part of large-scale
molecular
dynamic
simulation.
This
simulation
can interpret
many
physical properties in biological
systems
and polymers. These properties are pore-size distribution, free
energy
, and substance diffusion. Those properties are difficult to observe by experiment in the laboratory.
All-atom
molecular
dynamic
is
also
an advanced method for polymers. It treats atomic detail and chain flexibility.
But
, this
simulation
requires large-scale computation
currently
. By standard
simulation
,
many
intermediate states produce in large quantities. It will increase the load in
simulation
. It becomes a challenge in computational research.
Thus
, the free
energy
of solvation measurement
uses
the method of
energy
representation. It is necessary to
reduce
computational demands.
In this research, polymer species examination calculates in room temperature and pressure. Each
system
contains single polymer species. It is necessary to prepare the initial configuration of the polymer
system
. There are two
different
steps for this.
First
, prepare a single polymer chain.
Next
is to subject the polymer chain to
isothermal
Molecular
Dynamic
simulation
.
Some
parameters need to consider. This work includes variant numbers of the polymerization degree of
homopolymer
. Then, the total number of monomers is constant. After the
system
is ready, insert The ammonia into the polymer
system
as a
test
particle. It results in the solvation-free
energy
of ammonia.