Denis O. Potapov

Characterizing functional group composition of needle coke feedstocks via infrared spectroscopy: Experimental and simulation techniques

Denis O. Potapov, Gintaras A. Gliaudelis, Ilia V. Kopanichuk, Dmitrii A. Sbytov et autres

ru (code pays fourni par la source)

A conformational benchmark for optical property prediction with solvent-aware graph neural networks

Denis O. Potapov, Sergei Rogovoi, Kuzma Khrabrov, Konstantin S. Ushenin et autres

Accurately predicting optical spectra of molecules is essential for creating better OLED emitters, solar-cell dyes, and fluorescent probes. Traditional methods, such as time-dependent density-functional theory, are computationally expensive and often inaccurate. Current Graph Neural Network (GNN) approaches for optical properties prediction are …

ru (code pays fourni par la source)

Mechanisms of soot thermal decomposition: Reactive molecular dynamics study

Denis O. Potapov, Nikita Orekhov

Understanding the mechanisms of soot formation and decomposition is important for reduction of harmful emissions from combustion. Soot sublimation temperature varies in a wide range from approximately 2500 to 4500 K and the fundamental reasons for such drastic discrepancy are still unknown. …

ru (code pays fourni par la source)

Mechanism of graphene oxide laser reduction at ambient conditions: Experimental and ReaxFF study

Nikita Orekhov, Julia V. Bondareva, Denis O. Potapov, Pavel V. Dyakonov et autres

ru (code pays fourni par la source)

Molecular dynamics analysis of incipient soot morphology

К. Д. Гольдштейн, Denis O. Potapov, Vladimir Shadymov, Nikita Orekhov

Abstract Understanding mechanism of the soot formation process is important for reduction of harmful emissions from combustion and also for synthesis of carbon nanostructures. However, at the moment, both the mechanisms of carbon cluster formation and its morphology are poorly understood. In …

ru (code pays fourni par la source)

Mysterious Mechanism of Graphene Oxide Laser Reduction at Ambient Conditions: Experimental and ReaxFF Study

Nikita Orekhov, Julia V. Bondareva, Denis O. Potapov, Pavel V. Dyakonov et autres

ru, cn (code pays fourni par la source)