Determination of cores or building blocks and reconstruction of parent molecules in heavy petroleums and other hydrocarbon resources

Abstract

The present application uses controlled fragmentation of parent molecular ions inside a mass spectrometer to determine aromatic cores or building block distribution of a petroleum resid. Various soft ionization methods, such as atmosphere pressure photoionization (APPI), atmospheric pressure chemical ionization (APCI), electrospray ionization (ESI), and MALDI etc. are used to generate molecular ions or pseudo -molecular ions. Ultra high resolution mass spectrometry by FTICR-MS provides elemental formulae of all ions. Parent ions are then fragmented inside the mass spectrometer to generate building block information using especially collision induced association (CID). The location of the fragmentation can be in a quadropole trap before the ICR cell or inside the ICR cell. By controlling the collision energy, fragementation can be restricted to only aliphatic bonds. So aromatic structures can be assigned to the fragments. In particular, by monitoring changes in the degree of unsaturation (Z -number or DBE) on fragmentation, it becomes possible to distinguish between single and multi-core species. Thus building block distributions can be determined by the technique and the composition of the resid generated from these building blocks.

Description

technical field [0001] The present invention is a method of determining nuclei or building blocks in heavy hydrocarbon systems. The invention also includes methods of producing parent molecules from said cores or building blocks. In a preferred embodiment, the heavy hydrocarbon is a vacuum residue. A core or building block is defined as a non-paraffinic molecular structure bridged by weak bonds that can be dissociated by controlled fragmentation as described in the present invention. Weak bonds include aliphatic carbon-carbon bonds and aliphatic carbon-heteroatom bonds. Examples of cores and building blocks are shown in FIGS. 37 and 38 . Background technique [0002] Petroleum and high-boiling petroleum fractions consist of a wide variety of hydrocarbons in relatively few congener series [6]. In terms of elemental composition, the composition of the overall mixture varies little, but small differences in composition can greatly affect the physical properties and processi...

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Problems solved by technology

There is no easy way to generate building block distributions

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