Results 111 to 120 of about 633,406 (289)
Molecular Dynamics Simulations of Nanochannel Flows at Low Reynolds Numbers
Molecules, 2003 In this paper we use molecular dynamics (MD) simulations to study nanochannel flows at low Reynolds numbers and present some new interesting results. We investigated a simple fluid flowing through channels of different shapes at the nano level. The Weeks-
Allen T. Chwang, Xiao-Bing Mi
doaj +1 more source
, 2011 We present a computational approach for the simulation of extended x-ray absorption fine structure (EXAFS) spectra of nanoparticles directly from molecular dynamics simulations without fitting any of the structural parameters of the nanoparticle to ...
Comaschi, Tatiana +5 more
core +1 more source
Advanced Functional Materials, EarlyView.This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner +9 more
wiley +1 more source
Multiscale Molecular Dynamics Simulations with the MiMiC Framework
CHIMIAMultiscale simulations are essential techniques in computational chemistry, providing insights into complex phenomena across extended temporal and spatial scales.
Andrea Levy +3 more
doaj +1 more source
An efficient time-stepping scheme for ab initio molecular dynamics simulations
, 2015 In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics. We show that if
Tsuchida, Eiji
core +1 more source
Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
wiley +1 more source
Molecular Dynamics Simulations of Slip on Curved Surfaces
Oil & Gas Science and Technology, 2016 We present Molecular Dynamics (MD) simulations of liquid water confined within nanoscale geometries, including slit-like and cylindrical graphitic pores.
Ross D.A., Boek E.S.
doaj +1 more source
Advanced Functional Materials, EarlyView.This work demonstrates the successful integration of a phenanthroline‐based 2D COF with MnI catalytic sites into a catholyte‐free membrane‐electrode‐assembly cell for CO2 electroreduction. The crystalline COF actively suppresses Mn⁰–Mn⁰ dimerization, achieving a turnover frequency of 617 h⁻¹ at 2.8 V (full‐cell potential), and enabling stable operation.
Laura Spies +8 more
wiley +1 more source
Molecular dynamics simulations of ballistic annihilation
, 2006 Using event-driven molecular dynamics we study one- and two-dimensional ballistic annihilation. We estimate exponents $\xi$ and $\gamma$ that describe the long-time decay of the number of particles ($n(t)\sim t^{-\xi}$) and of their typical velocity ($v ...
Adam Lipowski +4 more
core +1 more source
Advanced Functional Materials, EarlyView.A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing +9 more
wiley +1 more source