Polymer sequence engineering is emerging as a potential tool to modulate material properties. Here, we employ a combination of a genetic algorithm (GA) and atomistic molecular dynamics (MD) simulation to design polyethylene−polypropylene (PE−PP) copolymers with the aim of identifying a specific sequence with high thermal conductivity. PE−PP copolymers with various sequences at the same monomer ratio are found to have a broad distribution of thermal conductivities. This indicates that the monomer sequence has a crucial effect on thermal energy transport of the copolymers. A non-periodic and non-intuitive optimal sequence is indeed identified by the GA, which gives the highest thermal conductivity compared with any regular block copolymers, for example, diblock, triblock, and hexablock. In comparison to the bulk density, chain conformations, and vibrational density of states, the monomer sequence has the strongest impact on the efficiency of thermal energy transport via inter-and intra-molecular interactions. Our work highlights polymer sequence engineering as a promising approach for tuning the thermal conductivity of copolymers, and it provides an example application of integrating atomistic MD modeling with the GA for computational material design.

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A small amount of polymer dissolved in a droplet suppresses droplet rebound when it impinges on a supersolvophobic surface. This work investigates impacting dynamics of a droplet of dilute polymer solution depending on the molecular weight and the concentration of the polymer by using multibody dissipative particle dynamics simulations. Either the long polymer or the high polymer concentration suppresses rebound of a droplet although its shear viscosity and the liquid–vapor surface tension are not different from those of a pure solvent droplet. We found a new mechanism of the anti-rebound in which the resistance is applied against the hopping motion, while behavior of the non-rebounding droplet at the earlier spreading and retraction stages is the same as for the rebounding droplets. Two polymer contributions to reducing the rebound tendency are quantitatively analyzed: the alteration of the substrate wettability by the polymer adsorption and the polymer elongation force.

Molecular dynamics simulations have been performed to investigate the mechanism of thermal energy transport at the interface between n-heneicosane in solid and liquid phases and few-layer graphene at different temperatures under two heating modes (in the "heat-matrix" mode, heat is flowing from the heated heneicosane molecules to the cooled ones through the graphene layers and in the "heat-graphene" mode, the energy is flowing from the heated graphene to the cooled heneicosane). The effect of orientation of the perfect crystal structure (heneicosane molecules are positioned perpendicular and parallel to the graphene basal plane) on the interfacial thermal conductance has been examined. It is observed that the interfacial thermal conductance is 2 orders of magnitude higher under the heat-matrix mode than under the heat-graphene mode, for liquid or solid heneicosane and monolayer graphene. With an increase in the number of graphene layers, the interfacial thermal conductance under the heat-matrix mode decreases and reaches a plateau when the number of the graphene layer is more than eight. This is caused by the decreasing contribution of direct heat transfer from the matrix to matrix across the graphene layers via nonbonded intermolecular interactions. The interfacial thermal conductance becomes similar for both heating modes, once the number of graphene layers in the system is over 15. The influence of temperature on the interfacial thermal conductance is found to be insignificant in the range (175−250 K; 350−400 K). Both the phase and structure of heneicosane significantly influence the interfacial conductance. Spectral analysis suggests that graphene vibrational modes of all frequencies contribute to the interfacial heat transfer.