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PyDFT-QMMM is a Python-based package for performing hybrid quantum mechanics/molecular mechanics (QM/MM) simulations at the density functional level of theory. The program is designed to treat short-range and long-range interactions through user-specified combinations of electrostatic and mechanical embedding procedures within periodic simulation domains, providing necessary interfaces to external quantum chemistry and molecular dynamics software. To enable direct embedding of long-range electrostatics in periodic systems, we have derived and implemented force terms for our previously described QM/MM/PME approach [Pederson and McDaniel, J. Chem. Phys. 156, 174105 (2022)]. Communication with external software packages Psi4 and OpenMM is facilitated through Python application programming interfaces (APIs). The core library contains basic utilities for running QM/MM molecular dynamics simulations, and plug-in entry-points are provided for users to implement custom energy/force calculation and integration routines, within an extensible architecture. The user interacts with PyDFT-QMMM primarily through its Python API, allowing for complex workflow development with Python scripting, for example, interfacing with PLUMED for free energy simulations. We provide benchmarks of forces and energy conservation for the QM/MM/PME and alternative QM/MM electrostatic embedding approaches. We further demonstrate a simple example use case for water solute in a water solvent system, for which radial distribution functions are computed from 100 ps QM/MM simulations; in this example, we highlight how the solvation structure is sensitive to different basis-set choices due to under- or over-polarization of the QM water molecule’s electron density. 

Abstract Extrusion 3D‐printing of biopolymers and natural fiber‐based biocomposites enables the fabrication of complex structures, ranging from implants' scaffolds to eco‐friendly structural materials. However, conventional polymer extrusion requires high energy consumption to reduce viscosity, and natural fiber reinforcement often requires harsh chemical treatments to improve adhesion. We address these challenges by introducing a sustainable framework to fabricate natural biocomposites usingChlorella vulgarismicroalgae as the matrix. Through bioink optimization and process refinement, we produced lightweight, multifunctional materials with hierarchical architectures. Infrared spectroscopy analysis reveals that hydrogen bonding plays a critical role in the binding and reinforcement ofChlorellacells by hydroxyethyl cellulose (HEC). As water content decreases, the hydrogen bonding network evolves from water‐mediated interactions to direct hydrogen bonds between HEC andChlorella, enhancing the mechanical properties. A controlled dehydration process maintains continuous microalgae morphology, preventing cracking. The resulting biocomposites exhibit a bending stiffness of 1.6 GPa and isotropic heat transfer and thermal conductivity of 0.10 W/mK at room temperature, demonstrating effective thermal insulation. These characteristics makeChlorellabiocomposites promising candidates for applications requiring both structural performance and thermal insulation, offering a sustainable alternative to conventional materials in response to growing environmental demands.