相关论文: Self-replicating fuels via autocatalytic molecular…
The fracture behavior of fiber-ceramics like C/C-SiC strongly depends on the initial damage arising during the production process. We study the transverse cracking of the 90{\deg} ply in [0/90]S cross-ply laminates due to the thermochemical…
The mechanism leading to the formation of the observed products of the collinear cluster tripartition is carried out within the framework of the model based on the dinuclear system concept. The yield of fission products is calculated using…
This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…
A chemical kinetic model of the elongation dynamics of RNA polymerase along a DNA sequence is introduced. The proposed model governs the discrete movement of the RNA polymerase along a DNA template, with no consideration given to elastic…
We present a phase-field model based on the Cahn-Hilliard equation to investigate the properties of phase separation in DNA nanostar systems. Leveraging a realistic free-energy functional derived from Wertheim theory, our model captures the…
Single-molecule experiments provide new insights into biological processes hitherto not accessible by measurements performed on bulk systems. We report on a study of the kinetics of a triple-branch DNA molecule with four conformational…
The recently introduced method of excess collisions (MEC) is modified to estimate diffusion-controlled reaction times inside systems of arbitrary size. The resulting MEC-E equations contain a set of empirical parameters, which have to be…
A self-replicator is usually understood to be an object of definite form that promotes the conversion of materials in its environment into a nearly identical copy of itself. The challenge of engineering novel, micro- or nano-scale…
Three-dimensional CP-DNS of reacting iron particle dust clouds in a turbulent mixing layer are conducted. The simulation approach considers the Eulerian transport equations for the reacting gas phase and resolves all scales of turbulence,…
Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…
We introduce an autocatalytic aggregation model in which the rate at which two clusters merge to form a cluster is controlled by the presence of a third "catalytic" cluster whose mass must equal to the mass of one of the reaction partners.…
Motivated by recent experimental and theoretical work on the control of phase separation by (electro-)autocatalytic reactions, we analyze pattern formation in externally driven phase separating systems described by a generalization of the…
We study a simple model for a particle that is active due to self-phoresis and that has been proposed to model symmetric camphor grains. The particle generates a concentration field through the continuous emission of a chemical substance,…
We construct a simple model of a proto-cell that simulates a stochastic dynamics of abstract chemicals on a two-dimensional lattice. We assume that chemicals catalyze their reproduction through interaction with each other, and that between…
At high-energy collider experiments, generative models can be used for a wide range of tasks, including fast detector simulations, unfolding, searches of physics beyond the Standard Model, and inference tasks. In particular, it has been…
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…
Nanochannels provide means for detailed experiments on the effect of confinement on biomacromolecules, such as DNA. We here introduce a model for the complete unfolding of DNA from the circular to linear configuration. Two main ingredients…
Designing nuclear reactor cores requires navigating large discrete design spaces governed by complex neutronic interactions. Traditional deterministic, metaheuristic, and machine-learning-assisted methods search within fixed, human-defined…
Cells regulate gene expression in part by forming DNA-protein condensates in the nucleus. While existing theories describe the equilibrium size and stability of such condensates, their dynamics remain less understood. Here, we use…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…