2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study

Abstract

Structural properties of 2-butanol aqueous solutions at different concentrations have been studied using small- and wide-angle X-ray scattering and molecular dynamics simulations. The experimental structure factors have been accurately reproduced by the simulations, allowing one to explain their variation with concentration and to achieve a detailed description of the structural and dynamic properties of the studied systems. The analysis of experimental and computational data has shown that 2-butanol, the simplest aliphatic chiral alcohol, tends to form aggregates at a concentration above 1 M, affecting also both the structural and dynamic properties of the solvent.

Atomic-Scale Characterization of Microscale Battery Particles Enabled by a High-Throughput Focused Ion Beam Milling Technique

“…74,77 Additional solvent systems can also be utilized in this process, and understanding their interactions with the suspended materials is important to forming a successful film while also minimizing damage or degradation to the particles. 78 This air−liquid assembly approach for the transfer of a monolayer of particles to a solid support material was adapted in this study for the direct transfer of NCA particles to halfmoon TEM grids (Figure 1). Various suspensions of NCA particles were prepared to evaluate their ability to form an assembly of these particles at the air−liquid interface.…”

“…This approach has been utilized, for example, to create assemblies of microscale niobium pentoxide (Nb 2 O 5 ) particles from suspensions in 1-butanol, followed by their transfer to a solid support through withdrawal of the support from beneath the air–liquid interface . Similar methods have been used to prepare a layer of particles as sacrificial templates against which metals are electrodeposited to create structured electrocatalysts of, for example, nickel or platinum. , Additional solvent systems can also be utilized in this process, and understanding their interactions with the suspended materials is important to forming a successful film while also minimizing damage or degradation to the particles . This air–liquid assembly approach for the transfer of a monolayer of particles to a solid support material was adapted in this study for the direct transfer of NCA particles to half-moon TEM grids (Figure ).…”

Tuning Local Order in Starch Nanoparticles Exploiting Nonsolvency with “Green” Solvents

“…The X-ray beam wavelength employed was λ = 1.542 Å. The calibration of the sample-to-detector distance was executed employing silver behenate ( d = 58.38 Å) and lanthanum hexaboride ( d = 4.15 Å) . The experiments were conducted under vacuum conditions to mitigate air scattering effects, with a sample-to-detector distance of 60 mm, enabling the exploration of a scattering vector range ( q ) from 0.0178 to 2.7287 Å –1 , where q = (4π/λ)­sinθ and 2θ represents the scattering angle.…”

Pressure-Induced Aggregation of Associating Liquids as a Driving Force Enhancing Hydrogen Bond Cooperativity

“…Hydrogen bonds (HBs) are unique non-covalent interactions that play a crucial role in chemistry, biology, biochemistry, supramolecular chemistry, crystal and materials engineering, pharmacology, geology, and allied areas. − These interactions are usually investigated in solid crystals with periodic order of atoms/molecules as a function of temperature or pressure, using neutron/X-ray diffraction and infrared (IR) spectroscopy techniques. − Although both experimental methods give insight into the concentration, lengths, and angles of HBs, FTIR spectroscopy is more commonly used to study the nature of HBs under various thermodynamic conditions, especially for liquids when the standard crystallographic approach fails to solve the atomic-scale structure. As demonstrated in the literature, a decrease in the temperature leads to a red-shift (a shift to lower wavenumbers) of the X–H stretching vibration (ν X–H ) band in the FTIR spectra.…”