Related papers: Precursor-Dependent Energetics as a Predictive Pri…
We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient…
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early work of Buerger (1951), here we investigate the routes to…
Plasma-enhanced chemical vapor deposition (PECVD) of silicon dioxide (SiO$_2$) is widely used for low-temperature fabrication of dielectric thin films, yet its atomic-scale growth mechanisms remain incompletely understood. In this work, we…
Thermal plasma properties play a critical role in plasma simulations and plasma-related applications. However, their strong nonlinear dependence on temperature, pressure, and gas composition makes accurate and efficient evaluation…
Phase change materials provide a powerful platform for dynamically modulating optical responses in nanophotonic systems. While plasmonic metasurfaces have been widely employed to enhance photocatalytic efficiency and promote particular…
We present a robust and scalable preconditioner for the solution of large-scale linear systems that arise from the discretization of elliptic PDEs amenable to rank compression. The preconditioner is based on hierarchical low-rank…
We introduce nested diffusion models, an efficient and powerful hierarchical generative framework that substantially enhances the generation quality of diffusion models, particularly for images of complex scenes. Our approach employs a…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
The modeling of atomistic biomolecular simulations using kinetic models such as Markov state models (MSMs) has had many notable algorithmic advances in recent years. The variational principle has opened the door for a nearly fully automated…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
On the one hand, the dissipated heat of a thermodynamic work extraction process upper bounds the non-predictive information, which the associated system encodes about its environment. Thus, emergent information processing capabilities can…
In many systems, nucleation of a stable solid may occur in the presence of other (often more than one) metastable phases. These may be polymorphic solids or even liquid phases. In such cases, nucleation of the solid phase from the melt may…
Chemically fueled supramolecular systems can exhibit complex, time-dependent behaviors reminiscent of living matter when maintained far from equilibrium by continuous energy or fuel consumption. Here, we introduce a minimal…
Anticipating human actions is an important task that needs to be addressed for the development of reliable intelligent agents, such as self-driving cars or robot assistants. While the ability to make future predictions with high accuracy is…
Control over thickness, size, and area of chemical vapor deposition (CVD) grown molybdenum disulfide (MoS2) flakes is crucial for device application. Herein, we report a quantitative comparison of CVD synthesis of MoS2 on SiO2/Si substrate…
The development of modern metal deposition techniques like Focused Ion/Electron Beam Induced Deposition FIBID/FEBID relies heavily on the availability of metal-organic precursors of particular properties. To create a new precursor,…
Chemical kinetics plays an important role in governing the thermal evolution in reactive flows problems. The possible interactions between chemical species increase drastically with the number of species considered in the system. Various…
A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to…
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…
Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid…