Simulations microscale

Since the middle of the 1990s, another computation method, direct simulation Monte Carlo (DSMC), has been employed in analysis of ultra-thin film gas lubrication problems [13-15]. DSMC is a particle-based simulation scheme suitable to treat rarefied gas flow problems. It was introduced by Bird [16] in the 1970s. It has been proven that a DSMC solution is an equivalent solution of the Boltzmann equation, and the method has been effectively used to solve gas flow problems in aerospace engineering. However, a disadvantageous feature of DSMC is heavy time consumption in computing, compared with the approach by solving the slip-flow or F-K models. This limits its application to two- or three-dimensional gas flow problems in microscale. In the... 

As a matter of fact, one may think of a multiscale approach coupling a macroscale simulation (preferably, a LES) of the whole vessel to meso or microscale simulations (DNS) of local processes. A rather simple, off-line way of doing this is to incorporate the effect of microscale phenomena into the full-scale simulation of the vessel by means of phenomenological coefficients derived from microscale simulations. Kandhai et al. (2003) demonstrated the power of this approach by deriving the functional dependence of the singleparticle drag force in a swarm of particles on volume fraction by means of DNS of the fluid flow through disordered arrays of spheres in a periodic box this functional dependence now can be used in full-scale simulations of any flow device. 

Mechanical properties of PNCs can also be estimated by using computer modeling and simulation methods at a wide range of length and time scales. Seamless movement from one scale to another, for example, from the molecular scale (e.g., MD) and microscale (e.g., Halphin-Tsai) to macroscale (e.g., finite element method, FEM), and the combination of scales (or the so-called multiscale methods) is the most important prerequisite for the efficient transfer and extrapolation of calculated parameters, properties, and numerical information across length scales. 

Another important result from the atomistic simulations was that the stress-strain response of a region of material around an interface that debonded could be represented by an elastic fracture analysis at the next higher size scale if the interface was assumed to be larger than 40 A. Hence, an elastic fracture criterion was used in the microscale finite element analysis, which focused on void-crack... 

A Microscale Simulation Test for Fluid Catalytic Cracking... 

A microscale Fluid Catalytic Cracking (FCC) simulation test is presented, which results in yields and product properties which correspond very well with commercial FCC results. 

The test conditions for this Microscale Simulation Test (MST) correspond to the low vapor contact times as applied in today s FCC riser technology. An effective feed preheat and feed dispersion is ensured, while the isothermal reactor bed is set to the dominating kinetic temperature in the riser, being approximately the feed catalyst mix temperature. The MST conditions enable the testing of high Conradson Carbon residue feedstocks. 

In the next section highlights of our work leading to a new FCC Microscale Simulation Test (MST) are presented. 

In microscale models the explicit chain nature has generally been integrated out completely. Polymers are often described by variants of models, which were primarily developed for small molecular weight materials. Examples include the Avrami model of crystallization,- and the director model for liquid crystal polymer texture. Polymeric characteristics appear via the values of certain constants, i.e. different Frank elastic constant for liquid crystal polymers rather than via explicit chain simulations. While models such as the liquid crystal director model are based on continuum theory, they typically capture spatiotemporal interactions, which demand modelling on a very fine scale to capture the essential effects. It is not always clearly defined over which range of scales this approach can be applied. 

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