Inference of Onsager coefficient from microscopic simulations by machine learning.

Dynamic density functional theory (DDFT) is a fruitful approach for modeling polymer dynamics, benefiting from its multiscale and hybrid nature. However, the Onsager coefficient, the only free parameter in DDFT, is primarily derived empirically, limiting the accuracy and broad application of DDFT. Herein, we propose a machine learning-based, bottom-up workflow to directly extract the Onsager coefficient from molecular simulations, circumventing partly heuristic assumptions in traditional approaches.

Droplet-like Defect Annihilation Mechanisms in Hexagonal Cylinder-Forming Block Copolymers.

The annihilation of typical individual defects in hexagonal cylinder-forming block copolymers is investigated using the self-consistent field theory (SCFT) in conjunction with the string method. Usually, defect removal in two-dimensional hexagonal patterns involves reorganizing the cylindrical domains. Unlike atoms in solid crystals, the self-assembled cylindrical domains of block copolymers are "soft".

Pyrolysis of Torrefied Biomass.

Pyrolysis, one of the most promising thermal conversion technologies for biomass conversion, can decompose biomass into solid bio-char, liquid bio-oil, and combustible gas to meet different energy needs. However, pyrolysis efficiency and product quality are not as good as expected when raw biomass is used owing to the properties of raw biomass (e.g.

Kinetics of pattern formation in symmetric diblock copolymer melts.

In equilibrium, copolymers self-assemble into spatially modulated phases with long-range order. When the system is quenched far below the order-disorder transition temperature, however, such an idealized, defect-free structure is difficult to obtain in experiments and simulations, instead a fingerprint-like structure forms. The relaxation toward long-range order is very protracted because it involves numerous thermally activated processes, and the rugged free-energy landscape has been likened to that of glass-forming systems.

Inhibition of Adhesion and Biofilm Formation by Water Extracts of .

is difficult to treat and responsible for various infections in humans and pigs. It can also form biofilms and induce persistent infections. is a medicinal plant widely used in Traditional Chinese Medicine.

Comparative Proteomic Analysis Provides insight into the Key Proteins as Possible Targets Involved in Aspirin Inhibiting Biofilm Formation of .

is an opportunistic pathogen that causes infection in humans and cow mastitis. And possesses a strong ability to form biofilms . As biofilm formation facilitates resistance to antimicrobial agents, the discovery of new medicinal properties for classic drugs is highly desired.

. Aqueous Extract Is a Potential Biofilm Inhibitor in .

() is a zoonotic pathogen that causes severe disease symptoms in pigs and humans. distributed in the middle latitudes of Eurasia and North America were proved as the most development potential of Chinese Medicine. In this study, biofilm formation by decreased after growth with 1/2 MIC, 1/4 MIC, or 1/8 MIC of aqueous extract and rutin.

Cluster mean-field theory study of J1-J2 Heisenberg model on a square lattice.

We study the spin-1/2 J1-J2 Heisenberg model on a square lattice using the cluster mean-field theory. We find a rapid convergence of phase boundaries with increasing cluster size. By extrapolating the cluster size L to infinity, we obtain accurate phase boundaries J(c1)(2) ≈ 0.