In this modern world, environmental issues make studies on the environment becomes popular. Scientists try to invent advanced technology. They develop energy alternatives to reduce carbon dioxide emissions. They also make an effort to manage waste disposal. It includes ammonia management.
Ammonia is one of the dangerous compounds. It is necessary to manage it. In the water, It has a detrimental effect on the aquatic ecosystem. In the air, ammonia becomes gas and causes death in humans due to respiratory issues.
One method for the reduction of waste disposal is the polymer membrane. Nylon is an example of It. Each polymer membrane has its capability. It is essential to investigate polymers' performance through separated species permeability.
In this work, some polymers' performance calculates when they dissolve ammonia. The simulation conducts by large-scale molecular dynamic simulation. Large-scale molecular dynamic simulation observes many properties in biological systems and polymers. Experiments in a laboratory do not provide them. The type of Large-scale molecular dynamic simulation is all-atom molecular dynamics simulation.
Permeant dissociation free energy and diffusion coefficient determines the performance of polymers. The usage of all-atom molecular dynamics simulation is obligatory for this. It is a popular method for polymer. It treats atomic detail and chain flexibility. However, a large-scale computation requires. It becomes a challenge in computational research in analyzing free energy. So, it is necessary to reduce computational load. Therefore, the method of energy representation uses to analyze data. It provides a fast computation. It will reduce the computational demands for free energy calculation.
In this modern world, environmental issues
make
studies on the environment becomes popular. Scientists try to invent advanced technology. They develop
energy
alternatives to
reduce
carbon dioxide emissions. They
also
make
an effort to manage waste disposal. It includes ammonia management.
Ammonia is one of the
dangerous
compounds. It is necessary to manage it. In the water, It has a detrimental effect on the aquatic ecosystem. In the air, ammonia becomes gas and causes death in humans due to respiratory issues.
One method for the reduction of waste disposal is the polymer membrane. Nylon is an example of It. Each polymer membrane has its capability. It is essential to investigate polymers' performance through separated species permeability.
In this work,
some
polymers' performance calculates when they dissolve ammonia. The
simulation
conducts by
large-scale
molecular
dynamic
simulation
.
Large-scale
molecular
dynamic
simulation
observes
many
properties in biological systems and polymers. Experiments in a laboratory do not provide them. The type of
Large-scale
molecular
dynamic
simulation
is all-atom
molecular
dynamics
simulation.
Permeant
dissociation free
energy
and diffusion coefficient determines the performance of polymers. The usage of all-atom
molecular
dynamics
simulation
is obligatory for this. It is a popular method for polymer. It treats atomic detail and chain flexibility.
However
, a
large-scale
computation requires. It becomes a challenge in computational research in analyzing free
energy
.
So
, it is necessary to
reduce
computational load.
Therefore
, the method of
energy
representation
uses
to analyze data. It provides a
fast
computation. It will
reduce
the computational demands for free
energy
calculation.