finding a representative fluid in a hydrocarbon reservoir is crucial for integrated reservoir management. in this study, a systematic approach for screening and selecting consistent fluid samples in a reservoir was developed. the model integrated quality control (qc) of well conditioning before sampling, qc of pvt data, thermodynamic modeling and compositional gradient within a reservoir. well ...

Recent years have seen a tremendous progress in the microscopic theoretical treatment of surfaces and processes on surfaces. While some decades ago a phenomenological thermodynamic approach was dominant, a variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. Consequently, the field of theoretical surface science is no longer l...

First-principles modeling, experimental, and thermodynamic methodologies were integrated to facilitate a fundamentally guided investigation of quaternary complex hydride compounds within the bialkali Na-Li-Al-H hydrogen storage system. The integrated approach has broad utility for the discovery, understanding, and optimization of solid-state chemical systems. Density functional theory ground-st...

Inferring models from given data leads through many different changes in representation. Most are subtle and profitably ignored. Nonetheless, any such change affects the semantic content of the resulting model and so, ultimately, its utility. A model’s semantic structure determines what its elements mean to an observer that has built and uses it. In the search for an understanding of how large-...

Upon an increase of moisture, unsaturated soil may collapse or swell, depending on the loading state and history. This important characteristic must be realistically reproduced by a constitutive model aimed for practical applications. In addition to collapse/swelling, other essential features, such as deformation and failure following arbitrary shearing paths, must also be realistically reprodu...

Rapid expansion of supercritical solution (RESS) is a promising technique for microparticle production. The literature points out that the RESS technique can be applied to process a wide range of materials including ceramics, polymers, biopolymers, pharmaceutics, and organic compounds. In order to achieve an adequate understanding of the RESS process, it is necessary to conduct more comprehensi...

Microemulsions are nanoheterogeneous, thermodynamically stable, spontaneously forming mixtures of oil and water by means of surfactants, with or without cosurfactants. The pledge to use small volumes of amphiphile molecules compared to large amounts of bulk phase modifiers in a variety of chemical and industrial processes, from enhanced oil recovery to biotechnology, fosters continuous investig...

We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC). Our algorithm is based on the thermodynamic stability of the EC along the DNA template calculated from the sequence-dependent free energy of DNA-DNA, DNA-RNA, and RNA-RNA base pairing associated wi...

The prevention and treatment of crystal deposition in the human body are based on the understanding of the physicochemical properties underlying the precipitation of the substances involved. Among these properties, the solubilities of the crystals are very important. Recently, experimentally determined solubility data of substances related to urolithiasis, such as calcium oxalate hydrates, uric...