Computer simulation for effect of Tb3+ on Ca2+ speciation in human plasma

Effect of Tb3+ on Ca2+ speciation in human plasma was studied by means of the computer program of MINTEQA2. When Tb3+ ions are not added into the system, Ca2+ ions mostly distribute in free Ca2+ (74.7%) and the surplus distributes in Ca2+ complexes, such as [CaHCO3](+) (7.9%),[Ca(Lac)](+) (6.4%), CaHPO4 (1.3%), [CaHistidinateThreoninateH(3)](3+) (2.4%), [CaCitrateHistidinateH(2)] (2.3%) and CaCO3 (1.1%). Tb3+ can compete with Ca2+ for inorganic as well as biological ligands. An increase of concentration of Tb3+ in the system results in an increase of content of free Ca2+ and a decrease of contents of Ca2+ complexes.

Computer simulation of insoluble Pr(III) speciation in human interstitial fluid

A multi-phase model of Pr(III) speciation in human interstitial fluid was constructed and insoluble Pr(III) speciation was studied. When the total concentration of Pr(III) is below 8.401E-10 mol/L, soluble Pr(III) species are main species. With rising the total concentration of Pr(III), Pr(III) is firstly bound to phosphate to form precipitate of PrPO4, then bound to carbonate and another precipitate of Pr-2(CO3)(3) was obtained. When the total concentration is between 1.583E-9 mol/L and 4.000E-3 mol/L, the insoluble species are predominant Pr(III) species.

Computer simulation of human iodothyronine deiodinase single-chain antibody

Iodothyronine plays a major role in growth, basic metabolism and organ formation. It has an extremely limited source in the body. In this thesis, we designed iodothyronine(T4) as hapten. Then a single chain antibody displayed on phange was obtained from a human phage displaying a single chain antibody library. The specific genes of E3 was subcloned in P-5E vector. According to its amino acid sequences, we simulate its three dimention structure by computer. It has never been reported in PDB.

Study on speciation of Pr(III) in human blood plasma by computer simulation

Speciation of Pr(III) in human blood plasma has been investigated by computer simulation. The speciation and distribution of Pr(III) has been obtained. It has been found that most of Pr(III) is bound to phosphate and to form precipitate. The results obtained-are in accord with experimental observations.

Studies on insoluble species of Gd (III) in human blood plasma by computer simulation

The insoluble species of Gd (III) in human blood plasma were investigated by computer simulation. The distribution of the Gd (I) species was obtained. It was found that most of the Gd (III) ions were bound to phosphate to form precipitate GdPO4 at the concentration of 1. 000 x 10(-7) mol/L and when the concentration of the Gd (III) increased to 3. 750 x 10(-4) mol/L, in excess of the concentration of phosphate, the Gd (III) ions were bound to carbonate to form another kind of precipitate, Gd-2 (CO3)(3).

Tb(III) speciation in human blood plasma by computer simulation

A multi-phase model was developed and Tb(III) speciation in human blood plasma was studied. At a concentration below 3.744x 10(-4) mol/L (or at the concentration), Tb(III) is mostly bound to phosphate to form precipitate of TbPO4. As the concentration of Tb(III) increases, phosphate is exceeded and another kind of precipitate of Tb-2(CO3)(3) appears. Among soluble Tb(III) species, Tb(III) mainly distribute in [Tb (Tf)] at low concentration and in [Tb (HSAA, [Tb-2 (Tf)], [Th (IgG)], [Tb (Lactate)](2+), [Tb (CitArgH)] and free Tb(III) at high concentration.

Study on effect of Gd (III) speciation on Ca (II) speciation in human blood plasma by computer simulation

Ca (II) speciation and effect of Gd (III) speciation on Ca (II) speciation in human blood plasma were studied by computer simulation. [CaHCO3](-) is a predominant compound species of Ca (II). Gd (III) can compete with Ca (II) for biological molecules. The presence of Gd (III) results in a increase of concentration of free Ca (II) and a decrease of concentration of Ca (II) compounds.

Structure and Conformation of 2,3,6, 7,10,11-hexakispentyloxytriphenylene by TEM and Computer Simulation

Experimental electron diffraction patterns and high resolution images were used to determine the space group and unit cell dimensions of 2,3,6,7,10,11-hexakispentyloxytriphenylene. Subsequently the molecular conformation was calculated by energy minimized package in Cerius2. Using this method, we got the HPT crystal structure: space group: P6/mmm; lattice type: hexogonal; the lattice parameters are a = b = 20.3 angstrom, c = 3.52 angstrom, = = 90 degrees, = 120 degrees. The core of HPT is not perpendicular to the column. The angle between a axis and HPT core plane is 9 degrees which cannot be seen in b-c projection. The simulated ED patterns and HREM images are good agreement with the experimental ED patterns and HREM images.

Maxwell's Demon, Rectifiers, and the Second Law: Computer Simulation of Smoluchowski's Trapdoor

We have simulated numerically an automated Maxwell's demon inspired by Smoluchowski's ideas of 1912. Two gas chambers of equal area are connected via an opening that is covered by a trapdoor. The trapdoor can open to the left but not to the right, and is intended to rectify naturally occurring variations in density between the two chambers. Our results confirm that though the trapdoor behaves as a rectifier when large density differences are imposed by external means, it can not extract useful work from the thermal motion of the molecules when left on its own.

A review of the methodologies used in the computer simulation of evacuation from the built environment

Computer based analysis of evacuation can be performed using one of three different approaches, namely optimisation, simulation or risk assessment. Furthermore, within each approach different means of representing the enclosure, the population, and the behaviour of the population are possible. The myriad of approaches which are available has led to the development of some 22 different evacuation models. This article attempts to describe each of the modelling approaches adopted and critically review the inherent capabilities of each approach. The review is based on available published literature.

Reliability analysis of flip chip designs via computer simulation

A flip chip component is a silicon chip mounted to a substrate with the active area facing the substrate. This paper presents the results of an investigation into the relationship between a number of important material properties and geometric parameters on the thermal-mechanical fatigue reliability of a standard flip chip design and a flip chip design with the use of microvias. Computer modeling has been used to analyze the mechanical conditions of flip chips under cyclic thermal loading where the Coffin-Manson empirical relationship has been used to predict the life time of the solder interconnects. The material properties and geometry parameters that have been investigated are the Young's modulus, the coefficient of thermal expansion (CTE) of the underfill, the out-of-plane CTE (CTEz) of the substrate, the thickness of the substrate, and the standoff height. When these parameters vary, the predicted life-times are calculated and some of the features of the results are explained. By comparing the predicted lifetimes of the two designs and the strain conditions under thermal loading, the local CTE mismatch has been found to be one of most important factors in defining the reliability of flip chips with microvias.

Safer by design: using computer simulation to predict the evacuation performance of passenger ships

When designing a new passenger ship or modifiying an existing design, how do we ensure that the proposed design is safe from an evacuation point of view? In the building and aviation industries, computer based evacuation models are being used to tackle similar issues. In these industries, the traditonal restrictive prescriptive approach to design is making way for performance based design methodologies using risk assessment and computer simulation. In the maritime industry, ship evacuation models off the promise to quickly and efficiently bring these considerations into the design phase, while the ship is "on the drawing board". This paper describes the development of evacuation models with applications to passenger ships and further discusses issues concerning data requirements and validation.

A preliminary investigation of the evacuation of the WTC North Tower using computer simulation

This paper concerns a preliminary numerical simulation study of the evacuation of the World Trade Centre North Tower on 11 September 2001 using the buildingEXODUS evacuation simulation software. The analysis makes use of response time data derived from a study of survivor accounts appearing in the public domain. While exact geometric details of the building were not available for this study, the building geometry was approximated from descriptions available in the public domain. The study attempts to reproduce the events of 11 September 2001 and pursue several ‘what if’ questions concerning the evacuation. In particular, the study explores the likely outcome had a single staircase survived in tact from top to bottom.

The use of computer simulation for aircraft evacuation certification: a report from the VERRES project

In this paper a methodology for the application of computer simulation to the evacuation certification of aircraft is suggested. The methodology suggested here involves the use of computer simulation, historic certification data, component testing and full-scale certification trials. The proposed methodology sets out a protocol for how computer simulation should be undertaken in a certification environment and draws on experience from both the marine and building industries. Along with the suggested protocol, a phased introduction of computer models to certification is suggested. Given the sceptical nature of the aviation community regarding any certification methodology change in general, this would involve as a first step the use of computer simulation in conjunction with full-scale testing. The computer model would be used to reproduce a probability distribution of likely aircraft performance under current certification conditions and in addition, several other more challenging scenarios could be developed. The combination of full-scale trial, computer simulation (and if necessary component testing) would provide better insight into the actual performance capabilities of the aircraft by generating a performance probability distribution or performance envelope rather than a single datum. Once further confidence in the technique is established, the second step would only involve computer simulation and component testing. This would only be contemplated after sufficient experience and confidence in the use of computer models have been developed. The third step in the adoption of computer simulation for certification would involve the introduction of several scenarios based on for example exit availability instructed by accident analysis. The final step would be the introduction of more realistic accident scenarios into the certification process. This would require the continued development of aircraft evacuation modelling technology to include additional behavioural features common in real accident scenarios.