1. Office of Biological and Environmental Research
In-silico COSMO-RS Predictive Screening of
Ionic Liquids for the Dissolution of Plastic
Background/Objective
• Plastic waste is currently produced at an alarmingly high rate, nearing 400 Mt per year.
• Globally, 55% of plastic wastes end up in a landfill, while 20% are recycled, and 25% are burned
for energy recovery.
• The accumulation of plastics in the environment is growing rapidly, yet our understanding of
their persistence is limited, and technologies to recycle plastic waste are urgently needed.
Results
• A total of 9405 ILs (combination of 99 cations and 95 anions) were screened for plastic by
predicting the fluid mixture properties
• The prediction of thermodynamic properties such as logarithmic activity coefficient (ln(ϒ)),
excess enthalpies (HE), and viscosity of ILs are critical factors that determine the dissolution
efficiency of a given IL.
• Based on the COSMO-RS predictions, it can be concluded that anions such as acetate, formate,
glycinate, and N-methylcarbamate in combination with the cations like [TeMA]+, [DMPyrr]+,
[MTBDH]+, and [ITBDH]+ are predicted to suitable solvents for plastic dissolution
Approach
The present study aims to utilize COSMO-RS model as an efficient tool in the screening and
designing of potential ILs for plastic dissolution to enable its fractionation and recycling.
Significance/Impacts
• The design of room-temperature superbase ILs with low viscosity has significant potential in
the development of an efficient plastic upcycling process.
• The present study offers the development of ILs not only for individual plastic polymers but
also demonstrates the predicted ILs could dissolve mixed plastics.
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-5
-4
-3
-2
-1
0
HE
MF
HE
HB
Excess
enthalpy,
H
E
(kcal/mol)
Ionic Liquids
HE
vdW
[Ace]-
[Prop]-
[N-MCb]-
[But]-
[For]-
[Gly]-
[Hex]-
[Crotonate]-
[Oct]-
[2-EBA]-
[2-BOA]-
[Ala]-
[Dec]-
[Pro]-
[4-EOA]-
[Glyco]-
[2-Mbut]-
[22-DMB]-
[2-EHA]-
[Lac]-
[Acryl]-
[Lys]-
[2-HOA]-
[Isole]-
[Val]-
[MCb]-
[Im2C]-
[ITBDH]+
[ETBDH]+
[MTBDH]+
[tBTMGH]+
[DBNH]+
[DMPH]+
[DBUH]+
[DprPyrr]+
[BEPyrr]+
[DMPyrr]+
[TeEA]+
[EMPyrr]+
[TeEP]+
[TeBA]+
[TeBP]+
[Ch]+
[CMMIM]+
[4AB124Tz]+
[CMBIM]+
Cations
Anions
-4.00
-3.20
-2.40
-1.60
-0.80
0.00
H
E
(kcal/mol)
Figure 1: Graphical representation of the excess enthalpy of
PET in different ILs at 363.15 K by COSMO-RS model
Figure 2: Energetic
contributions to the
excess enthalpy of the
binary mixtures
between PET and
eight selected ILs
Mohan et al. (2022) Green Chem., 24, 4140-4152

2. Office of Biological and Environmental Research
JBEI Enabled

3. Office of Biological and Environmental Research
A Newly Discovered Glycoside Phosphorylase
Background/Objective
• Polysaccharides are the most abundant biopolymers on earth, play
numerous key roles in living systems, and have been utilized to develop an
extensive range of functional materials benefiting society.
• We can explore the ever-expanding sequence database to discover new
glycoside phosphorylases with never-before-described functionalities.
Approach
Utilizing in silico sequence analysis of family GH94, we discovered and then
functionally and structurally characterized a new carbohydrate active enzyme.
Results
This new enzyme came from the genome of the cell-wall-less bacterium,
Acholeplasma laidlawii and was found to synthesize β-1,3-linked N-
acetylglucosaminide linkages.
Significance/Impacts
Poly-β-1,3-N-acetylglucosamine represents a new, previously undescribed
biopolymer that completes the set of possible β-linked GlcNAc
homopolysaccharides. The reverse phosphorolysis action of this new enzyme
provides an efficient method to make acholetin, which is a new biodegradable
polymeric material.
Macdonald SS, Pereira JH, Liu F, Tegl G, DeGiovanni A, Wardman JF, Deutsch S, Yoshikuni Y, Adams PD, Withers SG: A
Synthetic Gene Library Yields a Previously Unknown Glycoside Phosphorylase That Degrades and Assembles Poly-β-1,3-
GlcNAc, Completing the Suite of β-Linked GlcNAc Polysaccharides. ACS Central Science 2022, 8, 430–440.