1044 papers
This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.
On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.
This paper presents a geometric model and a novel spatial tessellation algorithm to describe the competition between surface erosion and internal spherulite growth during the enzymatic degradation of semi-crystalline polymers, providing a tool to predict degradation yields and understand how impurities or additives hinder recycling processes.
This study theoretically analyzes how delay time in energy transport influences the emergence of quasi-periodicity and chaos in continuous physical systems, using a one-dimensional mathematical model as a basis.
This paper analyzes how flow reversal impacts the dynamics of reactor cascades, specifically identifying a relationship between the oscillation period of the system without flow reversal and the recurrence period of chaotic windows when flow reversal is introduced.
This paper demonstrates through numerical simulations that despite the unpredictable nature of chaotic oscillations in a tubular chemical reactor, the system's behavior can remain predictable in the long term through phenomena such as intermittent chaos and transient chaos.
This paper utilizes a hybrid nonequilibrium molecular dynamics/Monte Carlo method (H4D) to demonstrate that the linearized Poisson-Boltzmann theory can accurately predict Donnan equilibrium in highly charged slit-pores if renormalized surface charge densities are used, while also showing that explicit solvent effects are minimal in the dilute limit compared to the limitations of charge renormalization.
This paper proposes a low-cost random graph model, incorporating disjoint loops and assortativity correction, to accurately predict the molecular size distributions and the emergence of giant molecules in complex hydrocarbon pyrolysis systems.
This paper presents high-resolution spectroscopy of molecular ions co-trapped with to precisely determine excited-state rotational constants and to demonstrate the use of rotational transition amplitudes as an in-situ probe for measuring black-body radiation temperature.
Using molecular dynamics simulations, this study demonstrates that strong slit confinement induces a first-order transition in a nanoparticle's position and lateral diffusion via a subcritical pitchfork bifurcation.
This paper demonstrates that applying an optimal parameterization strategy—which uses estimated local mean first passage times to guide trajectory pruning and replication—significantly reduces the variance and improves the reliability of weighted ensemble simulations for complex, high-dimensional molecular folding processes.
This study uses atomistic molecular dynamics simulations to demonstrate that the electrostatic screening length serves as a critical length scale for understanding how LiTFSI doping influences the relationship between structural correlations and species-specific ion transport in ionic liquids.