scholarly journals Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit

2010 ◽  
Vol 114 (2) ◽  
pp. 993-1003 ◽  
Author(s):  
Mariusz Makowski ◽  
Cezary Czaplewski ◽  
Adam Liwo ◽  
Harold A. Scheraga
Keyword(s):  
Potential Of Mean Force ◽  
Hydrophobic Particles

scholarly journals Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection

2021 ◽  
Vol 22 (10) ◽  
pp. 5220
Author(s):  
Jarosław J. Panek ◽  
Joanna Zasada ◽  
Bartłomiej M. Szyja ◽  
Beata Kizior ◽  
Aneta Jezierska
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Quantum Effects ◽  
Potential Of Mean Force ◽  
Probability Density Distribution ◽  
Donor And Acceptor ◽  
Nuclear Quantum Effects ◽  
Vibrational Features

The O-H...N and O-H...O hydrogen bonds were investigated in 10-hydroxybenzo[h]quinoline (HBQ) and benzo[h]quinoline-2-methylresorcinol complex in vacuo, solvent and crystalline phases. The chosen systems contain analogous donor and acceptor moieties but differently coupled (intra- versus intermolecularly). Car–Parrinello molecular dynamics (CPMD) was employed to shed light onto principle components of interactions responsible for the self-assembly. It was applied to study the dynamics of the hydrogen bonds and vibrational features as well as to provide initial geometries for incorporation of quantum effects and electronic structure studies. The vibrational features were revealed using Fourier transformation of the autocorrelation function of atomic velocity and by inclusion of nuclear quantum effects on the O-H stretching solving vibrational Schrödinger equation a posteriori. The potential of mean force (Pmf) was computed for the whole trajectory to derive the probability density distribution and for the O-H stretching mode from the proton vibrational eigenfunctions and eigenvalues incorporating statistical sampling and nuclear quantum effects. The electronic structure changes of the benzo[h]quinoline-2-methylresorcinol dimer and trimers were studied based on Constrained Density Functional Theory (CDFT) whereas the Electron Localization Function (ELF) method was applied for all systems. It was found that the bridged proton is localized on the donor side in both investigated systems in vacuo. The crystalline phase simulations indicated bridged proton-sharing and transfer events in HBQ. These effects are even more pronounced when nuclear quantization is taken into account, and the quantized Pmf allows the proton to sample the acceptor area more efficiently. The CDFT indicated the charge depletion at the bridged proton for the analyzed dimer and trimers in solvent. The ELF analysis showed the presence of the isolated proton (a signature of the strongest hydrogen bonds) only in some parts of the HBQ crystal simulation. The collected data underline the importance of the intramolecular coupling between the donor and acceptor moieties.

scholarly journals Single-File Water Flux Through Two-Dimensional Nanoporous Membranes

2020 ◽  
Vol 15 (1) ◽  
Author(s):  
Myung Eun Suk
Keyword(s):  
Water Flux ◽  
Interaction Strength ◽  
High Water ◽  
Potential Of Mean Force ◽  
Proximal Region ◽  
Dominant Factor ◽  
Chemical Characteristics ◽  
Nanoporous Membranes ◽  
Two Dimensional ◽  
Single File

Abstract Recent advances in the development of two-dimensional (2D) materials have facilitated a wide variety of surface chemical characteristics obtained by composing atomic species, pore functionalization, etc. The present study focused on how chemical characteristics such as hydrophilicity affects the water transport rate in hexagonal 2D membranes. The membrane–water interaction strength was tuned to change the hydrophilicity, and the sub-nanometer pore was used to investigate single-file flux, which is known to retain excellent salt rejection. Due to the dewetting behavior of the hydrophobic pore, the water flux was zero or nominal below the threshold interaction strength. Above the threshold interaction strength, water flux decreased with an increase in interaction strength. From the potential of mean force analysis and diffusion coefficient calculations, the proximal region of the pore entrance was found to be the dominant factor degrading water flux at the highly hydrophilic pore. Furthermore, the superiority of 2D membranes over 3D membranes appeared to depend on the interaction strength. The present findings will have implications in the design of 2D membranes to retain a high water filtration rate.

scholarly journals Hygroscopicity of aerosol particles and CCN activity of nearly hydrophobic particles in the urban atmosphere over Japan during summer

2016 ◽  
Vol 121 (12) ◽  
pp. 7215-7234 ◽  
Author(s):  
Shuhei Ogawa ◽  
Yoshitaka Setoguchi ◽  
Kaori Kawana ◽  
Tomoki Nakayama ◽  
Yuka Ikeda ◽  
...  
Keyword(s):  
Aerosol Particles ◽  
Urban Atmosphere ◽  
Hydrophobic Particles ◽  
Ccn Activity

scholarly journals On the calculation of the potential of mean force between atomistic nanoparticles

2018 ◽  
Vol 41 (3) ◽  
Author(s):  
Gianmarco Munaò ◽  
Andrea Correa ◽  
Antonio Pizzirusso ◽  
Giuseppe Milano
Keyword(s):  
Potential Of Mean Force
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