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Revealing the Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra.
ACS Nano
January 2025
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
The structure and dynamics of water at charged graphene interfaces fundamentally influence molecular responses to electric fields with implications for applications in energy storage, catalysis, and surface chemistry. Leveraging the realism of the MB-pol data-driven many-body potential and advanced path-integral quantum dynamics, we analyze the vibrational sum frequency generation (vSFG) spectrum of graphene/water interfaces under varying surface charges. Our quantum simulations reveal a distinctive dangling OH peak in the vSFG spectrum at neutral graphene, consistent with recent experimental findings yet markedly different from those of earlier studies.
View Article and Find Full Text PDFSelecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations.
Acc Chem Res
January 2025
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
ConspectusPhotochemical reactions have always been the source of a great deal of mystery. While classified as a type of chemical reaction, no doubts are allowed that the general tenets of ground-state chemistry do not directly apply to photochemical reactions. For a typical chemical reaction, understanding the critical points of the ground-state potential (free) energy surface and embedding them in a thermodynamics framework is often enough to infer reaction yields or characteristic time scales.
View Article and Find Full Text PDFh-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra.
J Chem Phys
January 2025
Division of Energy, Matter and Systems, School of Science and Engineering, University of Missouri-Kansas City, Kansas City, Missouri 64110, USA.
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid molecular dynamics, which combines the recently introduced fast quasi-CMD (f-QCMD) method with fast CMD (f-CMD). In this scheme, molecules that are believed to suffer more seriously from the curvature problem of CMD, e.
View Article and Find Full Text PDFNuclear quantum effects on glassy water under pressure: Vitrification and pressure-induced transformations.
J Chem Phys
December 2024
Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210, USA.
We perform classical molecular dynamics (MD) and path-integral MD (PIMD) simulations of H2O and D2O using the q-TIP4P/F model over a wide range of temperatures and pressures to study the nuclear quantum effects (NQEs) on (i) the vitrification of liquid water upon isobaric cooling at different pressures and (ii) pressure-induced transformations at constant temperature between low-density amorphous and high-density amorphous ice (LDA and HDA) and hexagonal ice Ih and HDA. Upon isobaric cooling, classical and quantum H2O and D2O vitrify into a continuum of intermediate amorphous ices (IA), with densities in-between those of LDA and HDA (depending on pressure). Importantly, the density of the IA varies considerably if NQEs are included (similar conclusions hold for ice Ih at all pressures studied).
View Article and Find Full Text PDFModel predictive path integral for decentralized multi-agent collision avoidance.
PeerJ Comput Sci
August 2024
HSE University, Moscow, Russia.
Collision avoidance is a crucial component of any decentralized multi-agent navigation system. Currently, most of the existing multi-agent collision-avoidance methods either do not take into account the kinematic constraints of the agents (., they assume that an agent might change the direction of movement instantaneously) or are tailored to specific kinematic motion models (.
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