Zhipeng Liu, Chunying Teng, Wenting Wan, Fan Wu, Chao Wu, Weiping Ji, Yujuan Shan
A panel of four plasma amino acids is a promising biomarker for newly diagnosed bladder cancer
Clinical nutrition (Edinburgh, Scotland)
innersphere adsorption aso43 po43 so42 hydroxylated al2o3001 surface modeled goal adapting density functional theory dft thermodynamics framework calculating adsorption energetics dft reliable method predicting various properties solids including crystalline materials comprised hundreds even thousands atoms adding aqueous energetics heterogeneous systems poses steep challenges modeling part due fact environmentally relevant variations chemical surroundings cannot captured atomistically without increasing system size beyond tractable limits dft thermodynamics approach conundrum combine dft total energies tabulated solutionphase data nernstbased corrective terms incorporate experimentally tunable parameters concentration central approach design thermodynamic cycles partition overall reaction innersphere adsorption proceeding via ligand exchange elementary steps either fully calculated tabulated data available ultimate goal develop modeling framework takes account subtleties substrate adsorptioninduced surface relaxation energies associated aqueous environment adsorption mineralwater interfaces reliably predicted allowing comparisons denticity protonation state adsorbing species based relative amount experimental information available aso43 po43 so42 adsorbates wellcharacterized hydroxylated al2o3001 surface systems chosen form basis assessing model predictions discuss dft thermodynamics results line experimental information oxyanion sorption behavior additionally vibrational analysis conducted chargeneutral oxyanion complexes compared available experimental findings discern innersphere adsorption phonon modes dft thermodynamics framework used readily extendable chemical processes solidliquid interfaces discuss future directions modeling surface processes mineralwater environmental interfaces