A modified embedded-atom method interatomic potential for the Fe–H system

A modified embedded-atom method (MEAM) interatomic potential for the Fe–H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat of solution of hydrogen in body-centered cubic (bcc) and face-centered cubic (fcc) Fe, the vacancy–hydrogen binding energy in bcc Fe, and to a first-principles calculation for the lattice parameter and bulk modulus of a hypothetical NaCl-type FeH. The potential accurately reproduces the known physical properties of hydrogen as an interstitial solute element in bcc and fcc Fe. The applicability of the potential to atomistic approaches for investigating interactions between hydrogen atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of hydrogen on various deformation and mechanical behaviors of iron is demonstrated.     

用人工神经网络方法预测鼓泡塔气含率

A new correlation for the prediction of gas hod up in bubble columns was proposed based on an extensive experimental database set up from the literature published over last 30 years .The updated estimation method relying on artificial neural network,dimensional analysis and phenomenological approaches was used and the model prediction agreed with the experimental data with average relative error less than 10%.     

Simulation of nitrogen dynamics and biomass production in winter wheat using the Danish simulation model DAISY

A dynamic simulation model for the soil plant system is described. The model includes a number of main modules, viz., a hydrological model including a submodel for soil water dynamics, a soil temperature model, a soil nitrogen model including a submodel for soil organic matter dynamics, and a crop model including a submodel for nitrogen uptake. The soil part of the model has a one-dimensional vertical structure. The soil profile is divided into layers on the basis of physical and chemical soil characteristics. The simulation model was used to simulate soil nitrogen dynamics and biomass production in winter wheat grown at two locations at various levels of nitrogen fertilization. The simulated results were compared to experimental data including concentration of inorganic nitrogen in soil, crop yield, and nitrogen accumulated in the aboveground part of the crop. Based on this validation it is concluded that the overall performance of the model is satisfactory although some minor adjustments of the model may prove to be necessary.     

MD simulations of the collision between a copper ion and a polyethylene surface: an application to the plasma-insulating material interaction

To allow a better understanding of the physical phenomena occurred between a plasma and an insulating material, we have developed a specific MD code to study this type of interaction. We report results of MD simulations of the interaction of an incoming copper ion with a polyethylene crystal surface. Three initial incoming velocities and four impact angle values are used to check the influence of both the incident energy and impact direction to the resulting surface damage. When the incoming ion velocity is sufficiently high, MD results show that the impact can cause bond breaking leading to uncoordinated carbon atoms and free hydrogen atoms. The values of local temperatures associated with the structural changes show a possible ablation of the polyethylene surface.     

STUDY ON PERMEATION OF ACETONE/NITROGEN MIXED GAS THROUGH AL2O3 MICROPOROUS MEMBRANES: MOLECULAR DYNAMICS

In this work, by applying Materials Studio 2.2 software package, molecular dynamics (MD) was performed to investigate the dynamic processes of 1:4 acetone/nitrogen mixed gas permeating through different Al₂O₃ microporous membranes. Three systems were modeled by considering different box lengths, microporous sizes, and textures of Al₂O₃ membranes to compare different permeation behaviors. In each system, initial mixed gas contained 20 acetone molecules and 80 nitrogen molecules, and its density was set to 0.1 g/cm³. Analysis on the concentration profiles of nitrogen molecules (N2) and acetone molecules (Ace) in each system at different sampling times was implemented to discuss the permeation behaviors of smaller N2 and larger Ace. The results showed that adsorption and diffusion occurred synchronously but adsorption was dominant for acetone molecules and that the adsorption on the floor surface of the feed gas region more easily reached equilibrium (local equilibrium) than the diffusion and the adsorption on the ceiling of the initially vacuum region. Furthermore, for nitrogen, adsorption followed diffusion. Higher temperature is in favor of the enrichment of acetone on the floor surface of the feed gas region but against the adsorption of nitrogen. The adsorptive layer was found to be a double-layer with COMPASS force field and to be a monolayer with PCFF force field.     

An improved light attenuation technique for measuring large interfacial areas

A laser-based light attenuation technique was successfully used to measure interfacial areas as high as 5832 m²/m³ and Sauter mean bubble diameter varying between 50 and 5600 μm. Good agreement between this approach and the photographic technique was obtained particularly at low gas holdups.     

Current problems in the modelling of chemical reactors

Modelling of chemical reactors is reviewed with an emphasis on process development and scale-up. A distinction is made between modelling of chemical kinetics, of rate processes in volume elements and of whole reactors. Examples are mainly taken from papers presented at the Sixth International Symposium on Chemical Reaction Engineering. Special attention is given to the modelling of single phase reactors, fixed beds, trickle beds, fluid beds, and gas bubble reactors.     

A comparison of the performance of N simulation models in the prediction of Nmin on farmers' fields in the spring

The performance of three different models, which simulate changes in the inorganic N content of the soil, was evaluated in respect of their ability to predict N_min content in the spring under cereal crops. The models of British, Dutch and German origin, were tested using data from farmers' fields supplied by 70 farmers over two growing seasons in FRG. The models were run between harvest of the previous crop and spring of the following year, and predictions of N_min in the spring compared to soil measurements. The performance of the models was assessed by counting the number of cases in which predictions agreed within 10 or 20 kg (N) ha^–1 of the measurements. Predictions were less than ± 10 kg (N) ha^–1 of measured values in only 30–44% and 28–55% of cases in 1988 and 1989, respectively. Predictions were less than ± 20 kg (N) ha^–1 of measured values in 62–70% and 68–82% of cases in 1988 and 1989, respectively. Predictions in 1989 were better because the initial N_min content in the autumn was included in the model input. None of the models tested had been designed to use input data of the type available to farmers. It is concluded that, at present, the results are too variable for any of the models to be used with confidence as tools to aid in N fertilizer recommendations.     

Bubble Formation at a Rotating Cylindrical Surface in Cross‐Flowing Liquid

A novel method of gas sparging from a rotating cylinder is proposed, which prevents against formation of large attached gas cavities in cross‐flowing liquids including those flowing downwards. Experimental and theoretical results regarding critical rotation speed necessary to remove the attached cavity, bubble formation process and size distribution of the produced bubbles in a low viscosity system (air‐water) are presented in this study.     

Modeling adsorption and order formation by colloidal particles on a solid surface: A Brownian dynamics study

A three-dimensional simulation model for colloidal dispersion system with an adsorptive surface under a specified bulk concentration was developed basing on the Brownian dynamics technique, and the adsorption process of electrostatically stabilized colloidal particles with radius of 50 nm onto a planar surface with counter charge was simulated. The particle-particle and particle-surface interactions were modeled on the DLVO theory. The adsorbed particles are found to form hexagonally ordered array, only if the surface coverage is above a certain threshold, which varies depending on the ionic strength or the interaction potentials. Through the analysis of the ordered structure, we found that the determinant factor for the order formation is “one-directional average force” acting between adsorbed particles, which exhibits a common value regardless of the ionic strength. Also, looking at the last process for establishing the order, we developed a model that can predict the potential barrier for the order formation. Further, the order formation was proven to be a stochastic phenomenon, and a model to describe the probability against time was developed and its quantitative validity was demonstrated.