Undergraduate Student at GIST Publishes Paper in SCI-Level Journal

[Asia Economy Reporter Junho Hwang] An undergraduate research paper with a Korean student as the first author has been published in an SCI-level journal issued by the Royal Society of Chemistry in the UK. The student was recognized for quantitatively explaining the structural changes in the hydrogen bonding process of water by studying the phenomenon where alcohols?methanol and butanol?that have almost no morphological structural differences in a pure state without water exhibit different characteristics at specific concentrations when mixed with water.

Gwangju Institute of Science and Technology announced on the 23rd that Seungui Choi, a senior majoring in chemistry, participated in the undergraduate research program and the results of his study titled "Computational Chemical Study on the Structure of Water" were published in PCCP on the 8th.

This research was conducted to quantitatively explain the collective structure of the hydrogen bonding network between alcohol and water. Various substances dissolved in water affect the hydrogen bonding structure and dynamics of water. Among these, alcohols tend to mix well with water or sometimes separate depending on their type.

Seungui Choi conducted research to uncover the reasons behind these tendencies by studying the aggregation patterns of dissolved molecules and their effects on water’s hydrogen bonding. Molecular dynamics simulations and graph theory analyses were applied to three types of alcohol aqueous solutions?alcohol, methanol, and butanol?at various concentrations to quantitatively examine the partial miscibility of butanol and compare it with other alcohols of different miscibilities. Through this, it was confirmed that while the three types of alcohol aggregates show no morphological structural differences in their pure alcohol states, methanol and ethanol coexist with water, whereas butanol does not coexist with water in aqueous solutions. This led to the understanding that each alcohol differently affects the hydrogen bonding structure of water.

Seungui Choi stated, "This study quantitatively explained the collective structure of the hydrogen bonding network between alcohol and water and established the relationship between the morphological structure of alcohol aggregates in aqueous solutions and alcohol miscibility." He added, "Based on these results, I hope the research will expand to study the effects of various molecules such as ions, osmolytes, and proteins on the hydrogen bonding structure of water."

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