We present a study of the interaction between a phenol molecule and an aerosol particle. The aerosol particle is represented by a cluster of 128 water molecules. Using a classical approach, we present interaction energy surfaces for different relative distances and for three orientations of phenol relative to the particle. From the energy surfaces we find the reaction pathways with the largest interaction between the molecule and the particle. We use a quantum mechanics/molecular mechanics (QM/MM) method to calculate a potential energy curve for each reaction path. Coupled cluster methods are used for the part of the system described by quantum mechanics, while the part described by molecular mechanics is represented by a polarizable force field. We compare results obtained from the classical approach with the QM/MM results. Furthermore, we use the QM/MM results to calculate mass accommodation coefficients using a quantum-statistical (QM-ST) model and show how the mass accommodation coefficient depends on the relative orientation of phenol with respect to the aerosol particle. 相似文献
[Cu(HF2)(pyz)2]BF4 consists of rare mu(1,3) bridging HF2- anions and micro-pyrazine ligands leading to a 3D pseudo-cubic framework that antiferromagnetically orders below 1.54(1) K. 相似文献
No need for a metal : A combination of mass spectrometry and computational studies (density functional theory and coupled‐cluster methods) shows that [P4O10].+ is the first polynuclear nonmetal oxide cation that is capable of activating the C? H bond of methane at room temperature (see picture). This process represents a further example in the reactivity of oxygen‐centered radicals.
The synthesis of NaA-type zeolite from superalkaline reaction mixtures by influence on the formation- and transformation rate of the polymorphous phases according to the Ostwald step rule is discussed. The appearence time of NaA as a single crystallization product is described in dependence on the reaction conditions. The kinetics of the zeolite crystallization and the property alterations of the reaction products in dependence on the time are investigated in the pilot scale. 相似文献
Advanced manufacturing has received considerable attention as a tool for the fabrication of cell scaffolds however, finding ideal biocompatible and biodegradable materials that fit the correct parameters for 3D printing and guide cells to align remain a challenge. Herein, a photocrosslinkable smectic-A (Sm-A) liquid crystal elastomer (LCE) designed for 3D printing is presented, that promotes cell proliferation but most importantly induces cell anisotropy. The LCE-based bio-ink allows the 3D duplication of a highly complex brain structure generated from an animal model. Vascular tissue models are generated from fluorescently stained mouse tissue spatially imaged using confocal microscopy and subsequently processed to create a digital 3D model suitable for printing. The 3D structure is reproduced using a Digital Light Processing (DLP) stereolithography (SLA) desktop 3D printer. Synchrotron Small-Angle X-ray Diffraction (SAXD) data reveal a strong alignment of the LCE layering within the struts of the printed 3D scaffold. The resultant anisotropy of the LCE struts is then shown to direct cell growth. This study offers a simple approach to produce model tissues built within hours that promote cellular alignment. 相似文献