Interparticle Potential and the Phase Behavior of Temperature-Sensitive Microgel Dispersions Using a first-order perturbation theory for the fluid phase and an extended cell model for the crystalline solid, the calculated phase diagram indicates ... J Wu,G Huang,Z Hu - 《Macromolecules》 被引量: ...
Effusion and Diffusion of Gases The Kinetic-Molecular Theory Non-Ideal Gas Behavior Videos: Gases Assignment—Gases Thermochemistry Introduction to Thermochemistry Energy Basics Video: First Law of Thermodynamics Video: Energy & Chemistry Calorimetry ...
Receptor tyrosine kinases (RTKs) are key regulators of normal cellular processes and have a critical role in the development and progression of many diseases. RTK ligand-induced stimulation leads to activation of the cytoplasmic kinase domain that contro
Molecular dynamics simulation of shape memory behaviour using a multi-grain model Shape-memory behaviour in multi-grain material is simulated using a molecular dynamics method. An embedded-atom-method potential for NiAl alloy is applied,... T Uehara,C Asai,N Ohno - 《Modelling & Simulation in ...
39. We focus on large-scale shell-model and coupled-cluster calculations, in which the latter is augmented with a new statistical method. Both techniques include explicitly three-nucleon forces, which are known to play a key role in describing the structure of neutron-rich nuclei, including the...
3 (top left-hand panel), a hydrogen-saturated cluster model of stoichiometry (TiO2)13(H2O)14 can be also employed to model the CO2/TiO2(110) interaction (see Ref. [15]), in which the number of hydrogen atoms are chosen so that the whole cluster remains electrically neutral. As ...
A hybridd-band model is able to capture the CO adsorption trends for systems that do not show large lateral distortion except for the case of Pt adsorbed above the Sr atom on the SrO-termination. For this case, charge transfer from adjacent Pt atoms leads to a large filleddz2peak below ...
Density functional theory and lattice model calculations are combined to study the permeability of hydrogen in Pd lightly alloyed with Au. This study shows that small amounts of Au substitutions in Pd leads to, respectively, an increase and decrease of the diffusivity and solubility of hydrogen in...
A periodic slab model has been considered to study the adsorption of HCQ molecules on the Ag(111), Au(111), and Pt(111) surfaces using the Quantum ESPRESSO package52 with PBE-D339,40 functional. The cut-off energy of 80 Rydberg (\(\sim \) 1088 eV) was employed for the plane-wave...
The formation of pyramid-like Al-subunits is clearly manifested with a trimer on top. The trimer is formed by a Si atom occupying the highest vertical position and bound to two Al atoms with lower vertical positions. Local density of state images were calculated for this model and compared ...