研究に使用するソフトウエアー


PHREEQC 2.0
PHREEQC version 2 is a computer program written in the C programming language that is designed to perform a wide variety of low-temperature aqueous geochemical calculations. PHREEQC is based on an ion-association aqueous model and has capabilities for (1) speciation and saturation-index calculations; (2) batch-reaction and one-dimensional (1D) transport calculations involving reversible reactions, which include aqueous, mineral, gas, solid-solution, surface-complexation, and ion-exchange equilibria, and irreversible reactions, which include specified mole transfers of reactants, kinetically controlled reactions, mixing of solutions, and temperature changes; and (3) inverse modeling, which finds sets of mineral and gas mole transfers that account for differences in composition between waters, within specified compositional uncertainty limits.

MINTEQA2
MINTEQA2 is a geochimical program designed by the U.S.E.P.A. to determine the activities and speciation of many soil consituents using a database of equilibrium constants.

Visual MINTEQ
Visual MINTEQ is a powerful and easy-to-use chemical equilibrium modeling system to determine the activities and speciation of many soil consituents using a database of equilibrium constants.

WATEQ4F
A program for calculating speciation of major, trace, and redox elements in natural waters.

ChemEQL 2.0
ChemEQL calculates and draws thermodynamic equilibrium concentrations of species in complex chemical systems. It handles homogeneous solutions, dissolution, precipitation, titrations with acids, bases, or other components. Adsorption on up to five different particulate surfaces can be modeled with the choice of the Constant Capacitance, Diffuse Layer (Generalized Two Layer), Basic Stern Layer, or Triple Layer model to consider surface charges. Corrections for ionic strength can be made and activities calculated. One rate determining process in a system of otherwise fast thermodynamic chemical equilibrium can be simulated. Two dimensional logarithmic diagrams, such as pe-pH, can be calculated. A simple drawing option is provided. A library with over 1600 thermodynamic stability constants allows quick access, comfortable creation of input matrices and hence easy use of the program. A second library contains solubility products that can be introduced if solid phases are modeled. Both libraries can be altered and extended with new reactions and stability constants. Output data are formatted for import in a graphic program (eg. KaleidaGraph). ChemEQL is an extended and user friendly version of the original program MICROQL by John Westall for the Macintosh environment. The user interface consists of popup menus, standard dialog boxes and text windows. The program is currently in use in both teaching and research. A manual guides through the application in a practical way. Many representative examples are included that deal with typical chemical problems.

FITEQL 4.0
FITEQL is a computer program for determination of chemical equilibrium constants from experimental data.

EQUILIBRATE 1.2
EQUILIBRATE is a program for calculating equilibria and dissociation constants for molecules that interact with each other. Examples of biochemical interactions that occur in living organisms or in vitro include signal transduction receptors binding their ligand, transcription factors binding to their cognate sequence element in DNA, regulatory subunits of enzymes interacting with the catalytic subunit, and so on.

CHEMICAL KINETICS SIMULATOR 1.0
CHEMICAL KINETICS SIMULATOR is an impressive general kinetics simulation package. Reactions are simulated by a stochastic approach rather than the usual numerical solution of differential equations, which can provide the bench scientist with an easy-to-use, rapid, interactive method for the accurate simulation of chemical reactions.

BUGS SCRATCHPAD 1.1
BUGS SCRATCHPAD combines the advantages of the Microsoft Windows user interface with a comprehensive and flexible contaminant fate and transport numerical model that includes chemical and biokinetic reactions. It simulates two dimensional fate and transport of multiple reactive solute and sorbed species.

COLUMN STUDY
COLUMN STUDY is a numerical model that simulates one-dimensional advection and dispersion of a reactive solute originating from a contaminant spill. It models the processes of transport, sorption and reaction in the aqueous and sorbed phases of a solute.

MacDiff
Mac Diff is a programme for analysis and display of X-ray powder diffractogrammes on Apple Macintosh platforms. It is designed as a complement to the XRD applications distributed by Philips or Siemens and it is equipped with a GUI to facilitate user-friendly and interactive processing of XRD profiles. It offers conventional XRD profile-correction processes (e.g. outliers, smoothing, divergence, alpha2-stripping) and supports qualtiative and quantitative phase analysis. Moreover, by its programmable peak analysis (recording of intensities, peak areas, half widths, etc.) it offers an automated analysis of entire series of diffractogrammes. By means of peak fits the contributions of coinciding lines can be calculated. The user has at his disposal the capability of continuous measurement checks and the possibility to perform corrections as well (e.g. by manual or computed background adaptations). For peak indication the user has the option to employ variable peak data sets. High resolution hardcopies of the diffractogrammes can be produced. The standard single-scan formats (Philips-ADP or some Siemens-RAW, ASCII) are identified automatically. Data and plots can be exported to most of the available table-processing or vector-graphics programmes.

UnitCell
A non-linear least squares cell refinement program with regression diagnostics.

CrystalDiffract 3.0.4
Generate, display and manipulate x-ray and neutron powder diffraction patterns.

MathPad 2.5.2
MathPad is a general purpose graphing scientific calculator for the Macintosh. It uses a text window rather than simulating buttons on a hand held calculator. This live scratchpad interface allows you to see and edit your entire calculation. Formulas can be entered directly and different values can be plugged in for easy "what if" calculating. In addition to being a handy little calculator, MathPad can also take on larger problems. Simple plotting allows quick visualization of results. General purpose arrays allow calculations involving vectors, complex numbers, matrix algebra etc. 2D arrays can be displayed as grayscale or color images. Several examples are included showing such things as equation solving, curve fitting, vector calculations and numerical solution of differential equations.

QuickTrace
QuickTrace (by Rainer Petschick) is a tool to reconstruct source data by tracing them from plotted diagrams as shown in presentations. QuickTrace reads the pointer coordinates on the screen and computes them into original cartesian (x,y), ternary (x,y,z), or polar (stereographic) values (angle of azimuth and plunge). To reveal data as accurate as possible, you should have a 17 inch, or better 20 inch monitor and a digitizing tablet. Alternatively, you can trace data points from scanned bitmapped PICT's (loaded via file or clipboard) shown on the screen.