Biodiesel
is considered as one of the best resources to replace
fossil fuels. There are a lot of mixtures of methanol and hexane in
the process of biodiesel production. In this study, a green solvent
ionic liquid extraction is used to separate methanol and n-hexane. The molecular dynamics method is used to study the extraction
mechanism of methanol and n-hexane by ionic liquid.
The extraction efficiency predicted by molecular dynamics simulation
is compared with liquid–liquid extraction experimental values.
The deviation between the experimental data and the simulation data
is less than 8%, which shows that they have good consistency. The
interaction energy, radial and spatial distribution functions, and
self-diffusion coefficients are calculated based on the molecular
dynamics simulation results. At the same time, anions play a vital
role in the extraction process. A method for separating methanol and
recovering ionic liquid using Aspen plus is proposed. The optimum
operating parameters are determined. The recoveries of ionic liquid
and methanol were 99.32% and 94.11%, respectively. The minimum total
annual cost of the IL extraction process is 17.31% lower than that
of traditional extraction process. At the same time, environmental
analysis is performed. Global warming potential and eutrophic potential
of the new process are 86.1% and 85% lower than those of the traditional
process, respectively. The new process has good sustainable development
advantages. This study provides theoretical guidance for the recycling
and comprehensive utilization of methanol and n-hexane
and provides a new method for the sustainable development of green
chemicals.
A process
for removing acid gas from synthetic natural gas based
on ionic liquids (ILs) at room temperature is proposed. The structural
properties, such as the radial and special distribution functions,
and the dynamic properties, such as the self-diffusivity, are computed
by molecular dynamics simulation methods. The microscopic characteristics
are related to the macroscopic properties. The effects of different
alkyl chain lengths and anionic ILs on the absorption process are
studied. The ILs are proven to have good adsorption effects on acid
gases, and the optimum IL, namely, [bmim][Tf2N], is determined.
The structure–property relationships between the ILs and the
dissolution diffusion are the basis for designing novel ILs. The design
process is simulated by Aspen Plus. The results show that the process
has good removal effects and that three key stream concentrations
are increased compared with those based on a traditional solvent process.
The capture rate of CO2 is 97.6%, the removal rate of H2S is 94.2%, and the CH4 concentration is 98.0%.
The sensitivity analysis provides a decision-making basis for designers.
Each index of product gas meets the requirements of GB 17820-2018,
which enables these gases to be used in remote heating and power applications
through the storage and transportation of the existing natural gas
infrastructure.
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