@article{malik_genzer_hall_2015, title={Proteinlike Copolymers as Encapsulating Agents for Small-Molecule Solutes}, volume={31}, ISSN={["0743-7463"]}, DOI={10.1021/acs.langmuir.5b00032}, abstractNote={We describe the utilization of proteinlike copolymers (PLCs) as encapsulating agents for small-molecule solutes. We perform Monte Carlo simulations on systems containing PLCs and model solute molecules in order to understand how PLCs assemble in solution and what system conditions promote solute encapsulation. Specifically, we explore how the chemical composition of the PLCs and the range and strength of molecular interactions between hydrophobic segments on the PLC and solute molecules affect the solute encapsulation efficiency. The composition profiles of the hydrophobic and hydrophilic segments, the solute, and implicit solvent (or voids) within the PLC globule are evaluated to gain a complete understanding of the behavior in the PLC/solute system. We find that a single-chain PLC encapsulates solute successfully by collapsing the macromolecule to a well-defined globular conformation when the hydrophobic/solute interaction is at least as strong as the interaction strength among hydrophobic segments and the interaction among solute molecules is at most as strong as the hydrophobic/solute interaction strength. Our results can be used by experimentalists as a framework for optimizing unimolecular PLC solute encapsulation and can be extended potentially to applications such as "drug" delivery via PLCs.}, number={11}, journal={LANGMUIR}, author={Malik, Ravish and Genzer, Jan and Hall, Carol K.}, year={2015}, month={Mar}, pages={3518–3526} }
 @article{malik_hall_genzer_2013, title={Effect of Protein-like Copolymers Composition on the Phase Separation Dynamics of a Polymer Blend: A Monte Carlo Simulation}, volume={46}, ISSN={["1520-5835"]}, DOI={10.1021/ma400187u}, abstractNote={We use kinetic Monte Carlo simulation based on the bond fluctuation model to investigate the dynamics of phase separation in immiscible 80/20 A/B binary polymer blends, comprising 80% and 20% of A and B components, respectively, in the presence of ≈4.92% 30-mer protein-like copolymer (PLC) made of C and D segments. The molecular interactions are chosen such that there is an attraction between A and C and between B and D segments and no interaction between like segments; all other interaction energies have been chosen to be repulsive. The PLC migration to and presence at the A/B interface effectively slow down the process of phase separation in binary blends, thereby minimizing the unfavorable A/B contacts and reducing the A/B interfacial tension. The ability of PLCs to effectively retard the process of phase separation depends sensitively on the PLC composition. PLCs with 0.3 ≤ xC ≤ 0.5, where xC is the mole fraction of C, are most effective in compatibilizing the 80/20 A/B binary blend. The growth of pha...}, number={10}, journal={MACROMOLECULES}, author={Malik, Ravish and Hall, Carol K. and Genzer, Jan}, year={2013}, month={May}, pages={4207–4214} }
 @article{malik_hall_genzer_2011, title={Effect of copolymer compatibilizer sequence on the dynamics of phase separation of immiscible binary homopolymer blends}, volume={7}, ISSN={["1744-6848"]}, DOI={10.1039/c1sm06292a}, abstractNote={We present the results of kinetic Monte Carlo simulations aimed at exploring the effect of copolymer sequence distribution on the dynamics of phase separation of an immiscible A/B binary homopolymer blend. Diblock, protein-like copolymers (PLCs), simple linear gradient, random, and alternating copolymers having equal number of A and B segments, identical chemical composition, and chain length are considered as compatibilizers. All copolymers, irrespective of their sequence, retard the phase separation process by migrating to the biphasic interface between the A/B interface, thereby minimizing the interfacial energy and promoting adhesion between the homopolymer-rich phases. As expected, diblock copolymers perform the best and each block of the diblock copolymer penetrates the energetically favorable homopolymer-rich phase. Alternating copolymers lie at the interface and PLCs, simple linear gradient, and random copolymers weave back and forth across the interface. The weaving and penetration is more pronounced for PLCs than for simple linear gradient and random copolymers. Judging by the contact analysis, extension and conformation of the copolymers at the interface, and structure factor calculations, it is evident that for the chain lengths considered in our simulations, PLCs are better compatibilizers than alternating and random copolymers, while being on a par with simple linear gradient copolymers, but not as good as diblocks.}, number={22}, journal={SOFT MATTER}, author={Malik, Ravish and Hall, Carol K. and Genzer, Jan}, year={2011}, pages={10620–10630} }