List of acronyms

EP-toxicity Refers to toxicity derived using the Environmental Protection Agency s extraction procedures 

NPDES National Pollution Discharge Elimination System 

USEPA United States Environmental Protection Agency 

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FP-GFBC First-principle Green s function boundary condition 

OFDFT Orbital-free density functional theory 

OFDFT-QC Orbital-free density functional theory, quasi-continuum 

QCDFT Quasi-continuum, density functional theory 

QC-QHMK Quasi-continuum iF-space quasi-harmonic model 

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For a list of acronyms and abbreviations used in this report, please refer to Appendix 1. 

A glossary and list of acronyms, abbreviations, and symbols can be found at the end of this profile. 

Table 1 List of acronyms ordered by compounds and techniques... 

Before scientifically sound research can be performed on a subject, clear definitions must be set. Although, this may seem a logical step, Osborn (Osborn et al., 1988) highlighted that this has been a stumbling block for research in safety science since its inception. Definitions of concepts like accidents, incidents, near misses, risk, and safety, are known in the field of safety science, but interpreted differently in various situations. Unclear and ambiguous definitions lead to misinterpretations and confusion and must be avoided. Therefore, some general concepts used in safety science and the definitions used in this thesis are discussed in this Section. In the remainder of this thesis specific concepts will be defined where appropriate and can also be found in a list of acronyms and definitions presented in the beginning of this thesis. 

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