In contact with water, glass transforms into amorphous and porous structures called gels. A simulation method based on classical molecular dynamics is proposed here to mimic “dry” gels forming from initial oxide glass structures. Six glass compositions were investigated. Two behaviours were evidenced depending on the initial glass composition, and in particular on the quantity of elements removed. If a large quantity of soluble elements (B, Na) was removed, it induced an increase in the average pore size within the gels, and the time needed to stabilise the gel structure increased because more local atomic rearrangements occurred. The gel network displayed a higher proportion of Si-Q₄ at the expense of Si-Q₃ and a lower average ring size compared to the glass network, irrespective of the glass composition. Surface effects were also highlighted in the dry gels, such as the presence of 3-coordinated Al and a decrease in the average angle Si-O-Si and Al-O-Al. These findings will be compared to both wet gels and experimental data in further studies, to help find the best procedure to simulate such structures.

与水接触，玻璃会转变为无定形的多孔结构，称为凝胶。本文提出了一种基于经典分子动力学的模拟方法，以模拟由初始氧化物玻璃结构形成的“干”凝胶。研究了六种玻璃组合物。根据初始玻璃组成，特别是根据去除的元素数量，可以证明有两种行为。如果除去大量的可溶性元素（B，Na），则会导致凝胶中平均孔径的增加，并且由于发生更多的局部原子重排，稳定凝胶结构所需的时间也会增加。所述凝胶网络显示的Si-Q的比例较高₄在的Si-Q的费用₃与玻璃网络相比，其平均环尺寸更低，而与玻璃组成无关。在干凝胶中还突出了表面效应，例如存在3位配位的Al和平均角度Si-O-Si和Al-O-Al的减小。这些发现将与湿凝胶和进一步研究中的实验数据进行比较，以帮助找到模拟此类结构的最佳方法。