Lg Chem, Ltd

Hyesung Cho

Seungyup Lee

Sooyoung Kwak

Yura Lee

Changik Song

Minhwan Jung

This invention relates to a method of analyzing polyolefin branches and a system using the same, the method including: a) obtaining a spectrum for a sample including polyolefin having a plurality of branches using a nuclear magnetic resonance (NMR) spectrometer and a pulse program, wherein peaks of the branches are separated from each other in the spectrum; and b) calculating the proportion of each of the branches using the separated peaks.

Analysis method for polyolefin branches and system using same

The present invention relates to a method of analyzing the characteristics of a molecular orbital through a sequential block formation, the method including: a) selecting a targeted molecular orbital of which the characteristics are analyzed, and then using a quantum mechanics calculation to calculate the distribution of the molecular orbital; b) forming N blocks in a radial direction at the molecular center in the molecular structure of the molecule; c) calculating a molecular orbital ratio (BX(k)) associated with each block; and d) re-arranging the blocks sequentially based on the size of the molecular orbital ratio (BX(k)) to obtain a re-arranged block spectrum.

Method of analyzing characteristics of molecular orbital through sequential block formation and system using same

Disclosed herein are a method for constructing an extended R-MO library with mutually exclusive molecular orbital distribution, calculation method of molecular orbital distributing region and a system using the same. The molecular orbital distributing region estimation method using a molecular orbital library with a mutually exclusive orbital distribution can accurately molecular orbital distributing regions in a quantitative manner by means of an extended R-MO library that expresses intrinsic molecular distributing region properties in various patterns. In addition, the coverage of the quantitative molecular orbital distribution estimation method can be extended to the systemic utilization of molecular orbital information in developing materials.

Molecular orbital library having exclusive molecular orbital distribution, molecular orbital distribution region evaluation method using same, and system using same

The present invention relates to a molecular orbital similarity deviation evaluation method comprising: a) a step for selecting two subject molecular orbitals, the molecular orbital similarity of which is to be compared, then obtaining Nmulti-block spectrums (MBS) having different block sizes, and subsequently combining NMBS pairs having the same block size; b) a step for calculating a TSS(m) score for each MBS pair (m being the number of the MBS and being from 1 to N) by carrying out a multi-step uniformity evaluation on the NMBS pairs; and c) a step for calculating the standard deviation of the TSS(m) scores for the NMBS pairs and using same to quantitatively evaluate the molecular orbital similarity deviation.

Molecular orbital similarity deviation evaluation method, and system using same

The present invention relates to a prediction method for a mixed solvent for minimizing the amount of single solvents used, and to a system using same, and more specifically to a novel evaluation method that can predict a mixed solvent that minimizes the amount of single solvents used by using a graph-based mixing ratio dependent solubility estimation (G-MRDSE) that can calculate the maximum composition of additional solvents in a mixed solvent, and a system using same.

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Daejeon, South Korea

Hyesung Cho