Related papers: Metashooting: A Novel Tool for Free Energy Reconst…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
Complex mesoscopic systems play increasingly important roles in modern science -- from understanding biological functions at the molecular level, to designing solid-state information processing devices. The operation of these systems…
Modeling phase change problems numerically is vital for understanding many natural (e.g., ice formation, steam generation) and engineering processes (e.g., casting, welding, additive manufacturing). Almost all phase change materials (PCMs)…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
Advances in material functionalities drive innovations across various fields, where metamaterials-defined by structure rather than composition-are leading the way. Despite the rise of artificial intelligence (AI)-driven design strategies,…
The phase-field method is reviewed from the general perspective of converting a free boundary problem into a set of coupled partial differential equations. Its main advantage is that it avoids front tracking by using phase fields to locate…
Changing the microstructure properties of a space-time metamaterial while a wave is propagating through it, in general requires addition or removal of energy, which can be of exponential form depending on the type of modulation. This limits…
Metasurfaces are subwavelength structured thin films consisting of arrays of units that allow the controls of polarization, phase and amplitude of light over a subwavelength thickness. The recent developments in topological photonics have…
Metasurfaces are an emerging platform for manipulating light on a two-dimensional plane. Existing metasurfaces comprise arrays of optical resonators such as plasmonic antennas or high-index nanorods. In this letter, we describe a new…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
Understanding the impact of extractant functionalization in solvent extraction is essential to guide the development of better separations processes. Traditionally, computational extractant design uses electronic structure calculations to…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
Glass-forming systems, which are characterized by a highly disordered energy landscape, have been studied in physics by a simulation-based state space aggregation. The purpose of this article is to develop a path-independent approach within…
Stochastic resetting, the procedure of stopping and re-initializing random processes, has recently emerged as a powerful tool for accelerating processes ranging from queuing systems to molecular simulations. However, its usefulness is…
A phenomenological free energy model is proposed to describe the behavior of smectic liquid crystals, an intermediate phase that exhibits orientational order and layering at the molecular scale. Advantageous properties render the functional…
Reconstructing a dynamic scene from image inputs is a fundamental computer vision task with many downstream applications. Despite recent advancements, existing approaches still struggle to achieve high-quality reconstructions from unseen…
We introduce a rigorous method to microscopically compute the observables which characterize the thermodynamics and kinetics of rare macromolecular transitions for which it is possible to identify a priori a slow reaction coordinate. In…
We present a novel Python tool for the analysis of Geant4 simulations that enhances our understanding of coherent phenomena occurring during the interaction of charged particles with crystal planes. This tool compares the total energy of…
In the area of topological and geometric treatment of phase transitions and symmetry breaking in Hamiltonian systems, in a recent paper some general sufficient conditions for these phenomena in $\mathbb{Z}_2$-symmetric systems (i.e.…