SAFT-γ Force Field for the Simulation of Molecular Fluids 6. Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes

AbstractThe SAFT-γ coarse graining methodology (Avendaño et al., 2011) is used to develop force fields for the fluid-phase behaviour of binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes. The effective intermolecular interactions between the coarse grained (CG) segments are directly related to macroscopic thermodynamic properties by means of the SAFT-γ equation of state for molecular segments represented with the Mie (generalised Lennard–Jones) intermolecular potential (Papaioannou et al., 2014). The unlike attractive interactions between the components of the mixtures are represented with a single adjustable parameter, which is shown to be transferable over a wide range of conditions. The SAFT-γ Mie CG force fields are used in molecular-dynamics simulations to predict the challenging (vapour+liquid) and (liquid+liquid) fluid-phase equilibria characterising these mixtures, and to study phenomena that are not accessible directly from the equation of state, such as the interfacial properties. The description of the fluid-phase equilibria and interfacial properties predicted with the SAFT-γ Mie force fields is in excellent agreement with the corresponding experimental data, and of comparable if not superior quality to that reported for the more sophisticated atomistic and united-atom models

Modeling of liquid flow in surface discontinuities

Polymer composite and metallic materials have found wide application in various industries such as aviation, rocket, car manufacturing, ship manufacturing, etc. Many design elements need permanent quality control. Ensuring high quality and reliability of products is impossible without effective nondestructive testing methods. One of these methods is penetrant testing using penetrating substances based on liquid penetration into defect cavities. In this paper, we propose a model of liquid flow to determine the rates of filling the defect cavities with various materials and, based on this, to choose optimal control modes

Secondary recrystallization in Fe-3% Si alloy with (110)[001] single-component texture

After the primary recrystallization of a preliminarily deformed (110)[001] single crystal, the texture also has the preferred (110)[001] orientation. Furthermore, the texture contains weak orientations, a major part of which is formed at the sample surface and can be described by a spectrum of scattered orientations 120вЊ©210вЊ.351 вЊ©103вЊ. A further heating leads to two concurrent processes taking place in the samples, i.e., the normal growth of Goss grains and secondary recrystallization. Abnormally grown crystals are represented by a quartet of orientations related with the initial Goss orientation by a rotation around [011], [011̄], [101], and [101̄] axes at an angle of ∼30. The crystallographic relationship between the initial and final grain orientations can be explained by their closeness to special misorientations as follows: Σ9, Σ19a, Σ27a, and Σ33a (rotation around 〈110⌠axes to close angles). © 2013 Pleiades Publishing, Ltd

Formation of special misorientations related to transition bands in structure of deformed and annealed single crystal (110)[001] of Fe-3% Si alloy

A transition band between two deformation bands retains for the most part the orientation (110)[001] and shrinks to a thin interlayer or boundary with increasing degree of deformation. At a certain stage of deformation, the microvolumes that are arranged along the interface of the bands become adjusted to special misorientations. During primary recrystallization, cube-on-edge (Goss) grains, which grow from the transition band, have portions of special boundaries common with the deformed matrix; these boundaries were found earlier between the deformation bands. This indicates that the local domains with special misorientations formed at the stage of cold deformation transform during annealing into the corresponding primary-recrystallization nuclei. © 2013 Pleiades Publishing, Ltd

Investigation of the mechanism of microplasma impact on iron and aluminum load using solutions of organic substances

The paper reports on the study of mechanism of electroeffects on iron and aluminum and pellets with using solutions of organic substances. Methylene blue solution, furacilin and eosin were used. It is observed the reactions of the pulse at the time and after switching off the voltage source. It is shown that there are two developing process in the conditions studied. The first process depends on material of electrodes and pulse parameters. The second process occurs spontaneously and it is determined by the redox reaction and sorption processes. The products of electrode erosion and active particles react in the redox reactions. Active particles are formed in solution by the action of pulsed electric discharge in water. The highest efficiency of the process was demonstrated on an iron pellets

The Method of Manufacturing Nonmetallic Test-Blocks on Different Sensitivity Classes

Nowadays in our modern world there is a vital question of quality control of details made from nonmetallic materials due to their wide spreading. Nondestructive penetrant testing is effective, and in some cases it is the only possible method of accidents prevention at high-risk sites. A brief review of check sample necessary for quality evaluation of penetrant materials is considered. There was offered a way of making agents for quality of penetrant materials testing according to different liquid penetrant testing sensibility classes

2013 Political Discussions in Foreign Affairs Committee of British Parliament on Iranian Nuclear Issue

The debate on Iran’s nuclear program in the Foreign Affairs Committee of the British Parliament, held in February 2013, in anticipation of the resumption of negotiations between Iran and the “six” of international mediators, is considered. Particular attention is paid to the position of experts invited to the meeting: representatives of academia, public organizations, military analysts. The high expert and analytical level of the meeting, which made it possible to develop effective political initiatives is noted. The most pressing issues raised during the parliamentary debates are considered. It was proved that both the deputies and the invited experts considered the further development of Tehran’s nuclear program dangerous. The authors dwell in detail on theways to resolve the Iranian nuclear problem, recommended by experts at a committee meeting: from increasing sanctions pressure to finding ways of a diplomatic settlement. The relevance of the study is due to the fact that the Iranian nuclear problem continues to be a toxic factor in the Middle East region. The novelty of the study lies in the fact that the attempt is made to reveal the position of the British Parliament members and leading experts on Iranian foreign policy. It is concluded that the political position expressed by the deputies and experts in the parliament testified to the readiness of the parties to negotiate and develop a consensus on the Iranian nuclear program