A Method for Optimizing Chemical Composition of Steels to Reduce Radically Their Alloy Elements and Increase Service Life of Machine Components

A method for optimizing chemical composition of steel is proposed and a correlation is established to reduce cardinally alloy elements in existing steel grades that results in high compressive residual stresses at the surface of intensively quenched steel parts and increasing strength and ductility of material due to super- strengthening phenomenon. The algorithm of optimization consists in reducing alloy elements in existing alloy steel in 1.5 – 2 times and then lowering step-by-step content of steel, beginning from the most costly alloy element and ending the most cheaper one, until established correlation is satisfied. The range of reduction is minimal and during computer calculations can be chosen as 0,001wt%. The proposed approach can save alloy elements, energy, increase service life of machine components and improve environmental condition. The method is a basis for development of the new low hardenability (LH) and optimal hardenability (OH) steels

Braaten-Pisarski Method at Finite Chemical Potential

The effective perturbation theory developed by Braaten and Pisarski for gauge theories at finite temperature is extended to finite chemical potential. As a first application the collisional energy loss of a heavy quark propagating through a quark-gluon plasma with non-vanishing quark chemical potential is considered. Assuming $\mu /T\simeq 1$, motivated by numerical simulations of heavy ion collisions at RHIC energies, we find that the effect of the quark chemical potential is rather small, unless the energy density instead of the temperature is fixed.Comment: 14 pages, REVTEX, 6 postscript figures appended, UGI-94-1

Real and imaginary chemical potential in 2-color QCD

In this paper we study the finite temperature SU(2) gauge theory with staggered fermions for non-zero imaginary and real chemical potential. The method of analytical continuation of Monte Carlo results from imaginary to real chemical potential is tested by comparison with simulations performed {\em directly} for real chemical potential. We discuss the applicability of the method in the different regions of the phase diagram in the temperature -- imaginary chemical potential plane.Comment: 15 pages, 7 figures; a few comments added; version published on Phys. Rev.

Towards quantum-chemical method development for arbitrary basis functions

We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a basis-function-independent self-consistent field scheme. Versatile interfaces, making use of open standards like python, mediate the integration of molsturm with existing third-party packages. In this way both rapid extension of the present set of methods for electronic structure calculations as well as adding new basis function types can be readily achieved. This makes molsturm well-suitable for testing novel approaches for discretising the electronic wave function and allows comparing them to existing methods using the same software stack. This is illustrated by two examples, an implementation of coupled-cluster doubles as well as a gradient-free geometry optimisation, where in both cases, an arbitrary basis functions could be used. molsturm is open-source and can be obtained from https://molsturm.org.Comment: 15 pages and 7 figure

Security risk assessment and protection in the chemical and process industry

This article describes a security risk assessment and protection methodology that was developed for use in the chemical- and process industry in Belgium. The approach of the method follows a risk-based approach that follows desing principles for chemical safety. That approach is beneficial for workers in the chemical industry because they recognize the steps in this model from familiar safety models .The model combines the rings-of-protection approach with generic security practices including: management and procedures, security technology (e.g. CCTV, fences, and access control), and human interactions (pro-active as well as re-active). The method is illustrated in a case-study where a practical protection plan was developed for an existing chemical company. This chapter demonstrates that the method is useful for similar chemical- and process industrial activities far beyond the Belgian borders, as well as for cross-industrial security protection. This chapter offers an insight into how the chemical sector protects itself on the one hand, and an insight into how security risk management can be practiced on the other hand

A Method to Study `Chemical' Fluctuations in Nucleus--Nucleus Collisions

A method to study event--by--event fluctuations of the `chemical' (particle type) composition of the final state of high energy collisions is proposed.}Comment: revised version, to appear in Eur. Phys. J.

Dynamic simulations of water at constant chemical potential

The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system to a chemical potential reservoir of particles via an ansatz Lagrangian. Equilibrium properties such as structure and thermodynamics, as well as dynamic properties such as time correlations and diffusion constants, in open systems at a constant chemical potential, are preserved with this method. The average number of molecules converges in a reasonable amount of computational effort and provides a way to estimate the chemical potential of a given model force field

A global method for coupling transport with chemistry in heterogeneous porous media

Modeling reactive transport in porous media, using a local chemical equilibrium assumption, leads to a system of advection-diffusion PDE's coupled with algebraic equations. When solving this coupled system, the algebraic equations have to be solved at each grid point for each chemical species and at each time step. This leads to a coupled non-linear system. In this paper a global solution approach that enables to keep the software codes for transport and chemistry distinct is proposed. The method applies the Newton-Krylov framework to the formulation for reactive transport used in operator splitting. The method is formulated in terms of total mobile and total fixed concentrations and uses the chemical solver as a black box, as it only requires that on be able to solve chemical equilibrium problems (and compute derivatives), without having to know the solution method. An additional advantage of the Newton-Krylov method is that the Jacobian is only needed as an operator in a Jacobian matrix times vector product. The proposed method is tested on the MoMaS reactive transport benchmark.Comment: Computational Geosciences (2009) http://www.springerlink.com/content/933p55085742m203/?p=db14bb8c399b49979ba8389a3cae1b0f&pi=1