ﻻ يوجد ملخص باللغة العربية
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric field consists of two parts: the electrostatic energy of the dielectric body in the external electric field and elastic energy of the framework. The first contribution is calculated from the first principles of statistical mechanics with an account of MOF symmetry. By minimizing the obtained free energy and solving the resulting system of equations, we obtain the local electric field and the parameter of the unit cell (angle $alpha$). The paper also studies the cross-section area of the unit cell and the polarization as functions of the external electric field. We obtain the hysteresis in the region of the structural transition of the framework. Our results are in qualitative agreement with the literature data of the molecular dynamics (MD) simulation of MIL-53(Cr).
Within the so-called no-mans land between about 150 and 235 K, crystallization of bulk water is inevitable. The glasslike freezing and a liquid-to-liquid transition of water, predicted to occur in this region, can be investigated by confining water i
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it is found
Although the magnetoelectric effects - the mutual control of electric polarization by magnetic fields and magnetism by electric fields, have been intensively studied in a large number of inorganic compounds and heterostructures, they have been rarely
In the dense metal-organic framework Na[Mn(HCOO)$_3$], Mn$^{2+}$ ions ($S=frac{5}{2}$) occupy the nodes of a `trillium hyperkagome net. We show that this material exhibits a variety of behaviour characteristic of geometric frustration: the Neel trans
The basic ingredients of osmotic pressure are a solvent fluid with a soluble molecular species which is restricted to a chamber by a boundary which is permeable to the solvent fluid but impermeable to the solute molecules. For macroscopic systems at