相关论文: Self-replicating fuels via autocatalytic molecular…
The mechanical properties of molecules are today captured by single molecule manipulation experiments, so that polymer features are tested at a nanometric scale. Yet devising mathematical models to get further insight beyond the commonly…
The emergence of functional oligonucleotides on early Earth required a molecular selection mechanism to screen for specific sequences with prebiotic functions. Cyclic processes such as daily temperature oscillations were ubiquitous in this…
This article summarizes recent progress in our understanding of the reaction mechanisms leading to the formation of superheavy nuclei in cold and hot fusion reactions. Calculations are done within the Fusion-by-Diffusion (FBD) model using…
This study presents a closed-loop biorefinery strategy that thermochemically upcycles fermentation residues (FRs) from photo-fermentative biohydrogen production (PFHP) into functional biochar catalysts, thereby enhancing the efficiency of…
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting…
Ignition and combustion behavior in the second stage of a sequential combustor are investigated numerically at atmospheric pressure for pure CH4 fueling and for a CH4/H2 fuel blend in 24:1 mass ratio using Large Eddy Simulation (LES). Pure…
A selfconsistent 1D theoretical framework for plasma assisted ignition and combustion is reviewed. In this framework, a frozen electric field modeling approach is applied to take advantage of the quasiperiodic behaviors of the electrical…
We propose a novel theoretical biomolecular design to implement any Boolean circuit using the mechanism of DNA strand displacement. The design is scalable: all species of DNA strands can in principle be mixed and prepared in a single test…
Many industrial soft materials often include oil-in-water (O/W) emulsions at the core of their formulations. By using tuneable interface stabilizing agents, such emulsions can self-assemble into complex structures. DNA has been used for…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
The nuclear evaporation process is reformulated by taking into account simultaneous multiparticle emission from a hot compound nucleus appearing as an intermediate state in many nuclear reaction mechanisms. The simultaneous emission of many…
RNA molecules form a sequence-specific self-pairing pattern at low temperatures. We analyze this problem using a random pairing energy model as well as a random sequence model that includes a base stacking energy in favor of helix…
In High Energy Physics, detailed calorimeter simulations and reconstructions are essential for accurate energy measurements and particle identification, but their high granularity makes them computationally expensive. Developing data-driven…
Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
It is a long-standing question in origin-of-life research whether the information content of replicating molecules can be maintained in the presence of replication errors. Extending standard quasispecies models of non-enzymatic replication,…
Uncovering microstructure evolution mechanisms that accompany the long-term operation of solid oxide fuel cells is a fundamental challenge in designing a more durable energy system for the future. To date, the study of fuel cell stack…
We propose a model for the fluctuation dynamics of the local denaturation zones (bubbles) in double-stranded DNA. In our formulation, the DNA strand is model as a one dimensional Rouse chain confined at both the ends. The bubble is formed…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this shell is similar to the capsomer proteins forming the…